# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_nk3
_database_code_depnum_ccdc_archive 'CCDC 2182537'
loop_
_audit_author_name
_audit_author_address
'Guy Clarkson'
;University of Warwick
United Kingdom
;
_audit_update_record             
;
2022-06-28 deposited with the CCDC.	2022-08-18 downloaded from the CCDC.
;
_audit_creation_date             2021-10-21
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H31 Cl N2 O2 Ru S2, 0.5(O)'
_chemical_formula_sum            'C28 H31 Cl N2 O2.50 Ru S2'
_chemical_formula_weight         636.19
_chemical_absolute_configuration rmad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H20 N2 O2 S2 Ru'
_chemical_oxdiff_usercomment     
'C20 H20 N2 O2 S Ru   yellow block 0.06 0.12  0.2   nk218   Wills'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   11.94996(8)
_cell_length_b                   12.97812(10)
_cell_length_c                   19.21709(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2980.34(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    60216
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      73.4970
_cell_measurement_theta_min      3.7220
_shelx_estimated_absorpt_T_max   0.692
_shelx_estimated_absorpt_T_min   0.351
_exptl_absorpt_coefficient_mu    6.620
_exptl_absorpt_correction_T_max  0.45054
_exptl_absorpt_correction_T_min  0.39570
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.116a (Rigaku Oxford Diffraction, 2021)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_exptl_crystal_size_rad          0.083
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_unetI/netI     0.0176
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            91422
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.599
_diffrn_reflns_theta_min         4.110
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3046
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -114.00 -14.00   1.00    1.43    --  -41.82 -57.00-180.00  100
  2  ω    -87.00  -6.00   1.00    1.43    --  -41.82 125.00  90.00   81
  3  ω      6.00  83.00   1.00    1.43    --   41.82 -99.00  60.00   77
  4  ω      8.00  34.00   1.00    1.43    --   41.82  83.00   8.57   26
  5  ω    -33.00  66.00   1.00    1.43    --   41.82 -37.00 -90.00   99
  6  ω      8.00  34.00   1.00    1.43    --   41.82  83.00-163.07   26
  7  ω    -33.00  66.00   1.00    1.43    --   41.82 -37.00   0.00   99
  8  ω      7.00  33.00   1.00    1.43    --   41.82  84.00 -97.52   26
  9  ω     10.00  36.00   1.00    1.43    --   41.82  75.00 -55.91   26
 10  ω     81.00 178.00   1.00    5.70    --  107.00  45.00 150.00   97
 11  ω     97.00 178.00   1.00    5.70    --  107.00 125.00 120.00   81
 12  ω     97.00 178.00   1.00    5.70    --  107.00 125.00 -60.00   81
 13  ω     24.00 107.00   1.00    5.70    --  107.00 -94.00   0.00   83
 14  ω     77.00 178.00   1.00    5.70    --  107.00  64.00 -37.85  101
 15  ω     35.00 136.00   1.00    5.70    --  107.00 -61.00-180.00  101
 16  ω     78.00 178.00   1.00    5.70    --  107.00  61.00 -60.00  100
 17  ω     97.00 178.00   1.00    5.70    --  107.00 125.00  30.00   81
 18  ω     81.00 178.00   1.00    5.70    --  107.00  45.00  90.00   97
 19  ω     77.00 178.00   1.00    5.70    --  107.00  66.00 -15.63  101
 20  ω     35.00 136.00   1.00    5.70    --  107.00 -61.00-120.00  101
 21  ω     78.00 178.00   1.00    5.70    --  107.00  61.00-180.00  100
 22  ω     79.00 178.00   1.00    5.70    --  107.00  56.00 123.46   99
 23  ω     97.00 178.00   1.00    5.70    --  107.00 125.00 -30.00   81
 24  ω     24.00 107.00   1.00    5.70    --  107.00 -94.00 -90.00   83
 25  ω     24.00 107.00   1.00    5.70    --  107.00 -94.00 120.00   83
 26  ω     34.00 112.00   1.00    5.70    --  107.00-125.00-120.00   78
 27  ω     34.00 112.00   1.00    5.70    --  107.00-125.00  60.00   78
 28  ω     76.00 178.00   1.00    5.70    --  107.00  70.00 -39.14  102
 29  ω     79.00 178.00   1.00    5.70    --  107.00  58.00  -2.55   99
 30  ω     34.00 112.00   1.00    5.70    --  107.00-125.00   0.00   78
 31  ω     34.00 133.00   1.00    5.70    --  107.00 -45.00-180.00   99
 32  ω     97.00 178.00   1.00    5.70    --  107.00 125.00  60.00   81
 33  ω     34.00 112.00   1.00    5.70    --  107.00-125.00 -60.00   78
 34  ω     24.00 107.00   1.00    5.70    --  107.00 -94.00  90.00   83
 35  ω     34.00 133.00   1.00    5.70    --  107.00 -45.00-120.00   99
 36  ω     82.00 178.00   1.00    5.70    --  107.00  39.00 -99.53   96
 37  ω     81.00 178.00   1.00    5.70    --  107.00  45.00-180.00   97
 38  ω    103.00 178.00   1.00    5.70    --  107.00  77.00  90.00   75
 39  ω     34.00 112.00   1.00    5.70    --  107.00-125.00  30.00   78
 40  ω    103.00 178.00   1.00    5.70    --  107.00  77.00-180.00   75
 41  ω     32.00 109.00   1.00    5.70    --  107.00-115.00  -2.74   77
 42  ω    103.00 178.00   1.00    5.70    --  107.00  77.00 -90.00   75
 43  ω     97.00 178.00   1.00    5.70    --  107.00 125.00-150.00   81
 44  ω     24.00 107.00   1.00    5.70    --  107.00 -94.00-180.00   83
 45  ω     24.00 107.00   1.00    5.70    --  107.00 -94.00 150.00   83
 46  ω     78.00 178.00   1.00    5.70    --  107.00  61.00 -90.00  100
 47  ω     78.00 178.00   1.00    5.70    --  107.00  61.00  90.00  100
 48  ω     78.00 178.00   1.00    5.70    --  107.00  59.00 173.53  100
 49  ω     35.00 136.00   1.00    5.70    --  107.00 -61.00 -60.00  101
 50  ω     31.00 140.00   1.00    5.70    --  107.00 -77.00 -90.00  109
 51  ω     26.00 107.00   1.00    5.70    --  107.00 -99.00 151.38   81
 52  ω   -114.00 -14.00   1.00    1.43    --  -41.82 -57.00 120.00  100
 53  ω   -116.00 -17.00   1.00    1.43    --  -41.82 -37.00-150.00   99
 54  ω    -87.00  -6.00   1.00    1.43    --  -41.82 125.00-180.00   81
 55  ω   -114.00 -14.00   1.00    1.43    --  -41.82 -57.00  60.00  100
 56  ω   -116.00 -17.00   1.00    1.43    --  -41.82 -37.00 -60.00   99
 57  ω    -66.00  33.00   1.00    1.43    --  -41.82  37.00 -90.00   99
 58  ω      7.00  33.00   1.00    1.43    --   41.82  84.00  34.34   26
 59  ω     10.00  36.00   1.00    1.43    --   41.82  75.00 166.40   26
 60  ω      7.00  33.00   1.00    1.43    --   41.82  84.00 -33.04   26
 61  ω      9.00  42.00   1.00    1.43    --   41.82  77.00  87.71   33
 62  ω     78.00 135.00   1.00    5.70    --  107.00  61.00  30.00   57
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0465571000
_diffrn_orient_matrix_UB_12      -0.0496758000
_diffrn_orient_matrix_UB_13      -0.0668057000
_diffrn_orient_matrix_UB_21      -0.0630592000
_diffrn_orient_matrix_UB_22      0.1004211000
_diffrn_orient_matrix_UB_23      -0.0170566000
_diffrn_orient_matrix_UB_31      0.1023149000
_diffrn_orient_matrix_UB_32      0.0392617000
_diffrn_orient_matrix_UB_33      -0.0409182000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.779
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                5938
_reflns_number_total             5988
_reflns_odcompleteness_completeness 98.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.08
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.116a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.116a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.116a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.803
_refine_diff_density_min         -0.892
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details 
;
 Flack x determined using 2574 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
Flack x: -0.018(3)  Shelx 2018
Hooft y: -0.027(2)  Olex2

synthesis from a known chiral diamine
;
_refine_ls_abs_structure_Flack   -0.018(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         5988
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0291
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0498P)²+1.6809P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0789
_refine_ls_wR_factor_ref         0.0791
_refine_special_details          ?
_olex2_refinement_description    
;
The NHs on the amine were located in a difference map and refined with restrains.
There a was some electron density between molecules and this was modelled as partially 
occupied molecules of water. O100 and O101 were both refined at 25% occupancy.  
No hydrogens were located for these partially occupied solvents

1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: O101(0.25) O100(0.25)
3.a Ternary CH refined with riding coordinates:
 C8(H8), C9(H9), C29(H29)
3.b Secondary CH2 refined with riding coordinates:
 N9(H9A,H9B)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15),
 C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C25(H25),
  C26(H26)
3.d Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.48559(8) 0.81460(8) 0.54019(5) 0.0412(2) Uani 1 1 d . . . . .
Ru1 Ru 0.33098(2) 0.70442(2) 0.57481(2) 0.03326(10) Uani 1 1 d . . . . .
S1 S 0.46247(15) 0.32507(11) 0.56541(8) 0.0639(4) Uani 1 1 d . . . . .
C2 C 0.5132(7) 0.2241(5) 0.5196(4) 0.0737(18) Uani 1 1 d . . . . .
H2 H 0.496187 0.154174 0.529685 0.088 Uiso 1 1 calc R U . . .
C3 C 0.5798(6) 0.2537(5) 0.4675(4) 0.0726(17) Uani 1 1 d . . . . .
H3 H 0.613209 0.206940 0.435679 0.087 Uiso 1 1 calc R U . . .
C4 C 0.5960(4) 0.3620(4) 0.4644(3) 0.0488(11) Uani 1 1 d . . . . .
H4 H 0.643229 0.396164 0.431993 0.059 Uiso 1 1 calc R U . . .
C5 C 0.5330(4) 0.4113(4) 0.5156(2) 0.0427(9) Uani 1 1 d . . . . .
O6A O 0.5439(3) 0.5566(3) 0.60528(16) 0.0465(8) Uani 1 1 d . . . . .
O6B O 0.6125(3) 0.5865(3) 0.48653(17) 0.0438(7) Uani 1 1 d . . . . .
S6 S 0.52696(9) 0.54558(8) 0.53170(5) 0.0367(2) Uani 1 1 d . . . . .
N7 N 0.4044(3) 0.5851(3) 0.51187(16) 0.0337(7) Uani 1 1 d . . . . .
C8 C 0.3871(3) 0.6024(3) 0.43612(19) 0.0349(8) Uani 1 1 d . . . . .
H8 H 0.447448 0.648851 0.418402 0.042 Uiso 1 1 calc R U . . .
C9 C 0.2741(3) 0.6560(3) 0.4270(2) 0.0349(8) Uani 1 1 d . . . . .
H9 H 0.213980 0.606628 0.441108 0.042 Uiso 1 1 calc R U . . .
N9 N 0.2705(3) 0.7452(3) 0.47497(18) 0.0375(7) Uani 1 1 d . . . . .
H9A H 0.198847 0.768207 0.478662 0.045 Uiso 1 1 calc R U . . .
H9B H 0.312948 0.797213 0.457345 0.045 Uiso 1 1 calc R U . . .
C10 C 0.2539(3) 0.6865(4) 0.3518(2) 0.0365(9) Uani 1 1 d . . . . .
C11 C 0.3165(4) 0.7627(4) 0.3202(2) 0.0525(12) Uani 1 1 d . . . . .
H11 H 0.372044 0.798495 0.346013 0.063 Uiso 1 1 calc R U . . .
C12 C 0.2982(5) 0.7874(5) 0.2504(3) 0.0606(14) Uani 1 1 d . . . . .
H12 H 0.342168 0.839225 0.228685 0.073 Uiso 1 1 calc R U . . .
C13 C 0.2173(4) 0.7371(4) 0.2131(2) 0.0487(11) Uani 1 1 d . . . . .
H13 H 0.204822 0.754492 0.165681 0.058 Uiso 1 1 calc R U . . .
C14 C 0.1543(4) 0.6617(4) 0.2441(2) 0.0443(10) Uani 1 1 d . . . . .
H14 H 0.098102 0.626881 0.218230 0.053 Uiso 1 1 calc R U . . .
C15 C 0.1727(4) 0.6361(3) 0.3133(2) 0.0392(8) Uani 1 1 d . . . . .
H15 H 0.129144 0.583449 0.334429 0.047 Uiso 1 1 calc R U . . .
C16 C 0.3858(4) 0.5046(4) 0.3927(2) 0.0402(9) Uani 1 1 d . . . . .
C17 C 0.4438(4) 0.5016(5) 0.3297(2) 0.0511(12) Uani 1 1 d . . . . .
H17 H 0.487877 0.558717 0.315409 0.061 Uiso 1 1 calc R U . . .
C18 C 0.4367(5) 0.4142(6) 0.2878(3) 0.0685(18) Uani 1 1 d . . . . .
H18 H 0.475663 0.412101 0.244733 0.082 Uiso 1 1 calc R U . . .
C19 C 0.3739(6) 0.3312(6) 0.3082(3) 0.0746(19) Uani 1 1 d . . . . .
H19 H 0.370045 0.271748 0.279436 0.090 Uiso 1 1 calc R U . . .
C20 C 0.3165(6) 0.3338(5) 0.3702(3) 0.0669(16) Uani 1 1 d . . . . .
H20 H 0.273757 0.275809 0.384451 0.080 Uiso 1 1 calc R U . . .
C21 C 0.3209(5) 0.4208(4) 0.4119(2) 0.0497(10) Uani 1 1 d . . . . .
H21 H 0.279199 0.423045 0.453973 0.060 Uiso 1 1 calc R U . . .
C22 C 0.3240(5) 0.6069(4) 0.6671(2) 0.0452(9) Uani 1 1 d . . . . .
H22 H 0.364337 0.546073 0.678509 0.054 Uiso 1 1 calc R U . . .
C23 C 0.3678(4) 0.7030(4) 0.68674(19) 0.0423(9) Uani 1 1 d . . . . .
H23 H 0.437420 0.706384 0.710543 0.051 Uiso 1 1 calc R U . . .
C24 C 0.3085(3) 0.7955(4) 0.67109(19) 0.0401(9) Uani 1 1 d . . . . .
C25 C 0.2051(3) 0.7883(4) 0.6359(2) 0.0403(9) Uani 1 1 d . . . . .
H25 H 0.163347 0.848834 0.625980 0.048 Uiso 1 1 calc R U . . .
C26 C 0.1636(4) 0.6898(4) 0.6152(2) 0.0443(9) Uani 1 1 d . . . . .
H26 H 0.095120 0.686014 0.590187 0.053 Uiso 1 1 calc R U . . .
C27 C 0.2211(4) 0.5983(4) 0.6308(2) 0.0461(10) Uani 1 1 d . . . . .
C28 C 0.1787(6) 0.4960(4) 0.6064(3) 0.0619(14) Uani 1 1 d . . . . .
H28A H 0.122956 0.506379 0.569723 0.093 Uiso 1 1 calc R U . . .
H28B H 0.144342 0.459277 0.645528 0.093 Uiso 1 1 calc R U . . .
H28C H 0.241205 0.455280 0.588085 0.093 Uiso 1 1 calc R U . . .
C29 C 0.3577(4) 0.8980(4) 0.6923(3) 0.0501(11) Uani 1 1 d . . . . .
H29 H 0.440899 0.892480 0.688130 0.060 Uiso 1 1 calc R U . . .
C30 C 0.3202(6) 0.9881(4) 0.6478(3) 0.0639(14) Uani 1 1 d . . . . .
H30A H 0.334988 0.972809 0.598739 0.096 Uiso 1 1 calc R U . . .
H30B H 0.361618 1.050066 0.661497 0.096 Uiso 1 1 calc R U . . .
H30C H 0.239921 0.999648 0.654521 0.096 Uiso 1 1 calc R U . . .
C31 C 0.3300(7) 0.9162(5) 0.7691(3) 0.0716(16) Uani 1 1 d . . . . .
H31A H 0.248582 0.919637 0.775013 0.107 Uiso 1 1 calc R U . . .
H31B H 0.363601 0.981250 0.784397 0.107 Uiso 1 1 calc R U . . .
H31C H 0.359930 0.859427 0.797087 0.107 Uiso 1 1 calc R U . . .
O101 O 0.332(3) 0.956(2) 0.3968(16) 0.123(9) Uiso 0.25 1 d . . P A 2
O100 O 0.3462(15) 1.0343(13) 0.4292(9) 0.067(4) Uiso 0.25 1 d . . P B 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 Ru1 2.4292(10) . ?
Ru1 N7 2.152(3) . ?
Ru1 N9 2.117(3) . ?
Ru1 C22 2.181(4) . ?
Ru1 C23 2.196(4) . ?
Ru1 C24 2.212(4) . ?
Ru1 C25 2.197(4) . ?
Ru1 C26 2.154(4) . ?
Ru1 C27 2.186(5) . ?
S1 C2 1.692(7) . ?
S1 C5 1.697(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.335(10) . ?
C3 H3 0.9500 . ?
C3 C4 1.420(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.394(7) . ?
C5 S6 1.771(5) . ?
O6A S6 1.436(3) . ?
O6B S6 1.442(3) . ?
S6 N7 1.598(3) . ?
N7 C8 1.487(5) . ?
C8 H8 1.0000 . ?
C8 C9 1.529(5) . ?
C8 C16 1.519(6) . ?
C9 H9 1.0000 . ?
C9 N9 1.480(5) . ?
C9 C10 1.516(6) . ?
N9 H9A 0.9100 . ?
N9 H9B 0.9100 . ?
C10 C11 1.382(7) . ?
C10 C15 1.385(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.396(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.369(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.372(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.388(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.397(6) . ?
C16 C21 1.385(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.393(8) . ?
C18 H18 0.9500 . ?
C18 C19 1.369(11) . ?
C19 H19 0.9500 . ?
C19 C20 1.376(10) . ?
C20 H20 0.9500 . ?
C20 C21 1.386(7) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.404(7) . ?
C22 C27 1.419(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.427(7) . ?
C24 C25 1.411(6) . ?
C24 C29 1.510(7) . ?
C25 H25 0.9500 . ?
C25 C26 1.429(7) . ?
C26 H26 0.9500 . ?
C26 C27 1.405(7) . ?
C27 C28 1.496(7) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29 1.0000 . ?
C29 C30 1.516(8) . ?
C29 C31 1.531(7) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N7 Ru1 Cl1 87.68(10) . . ?
N7 Ru1 C22 93.16(16) . . ?
N7 Ru1 C23 117.56(16) . . ?
N7 Ru1 C24 154.73(15) . . ?
N7 Ru1 C25 159.43(16) . . ?
N7 Ru1 C26 121.17(16) . . ?
N7 Ru1 C27 93.90(16) . . ?
N9 Ru1 Cl1 82.20(11) . . ?
N9 Ru1 N7 79.01(13) . . ?
N9 Ru1 C22 150.36(18) . . ?
N9 Ru1 C23 163.41(16) . . ?
N9 Ru1 C24 125.66(16) . . ?
N9 Ru1 C25 97.29(15) . . ?
N9 Ru1 C26 91.82(15) . . ?
N9 Ru1 C27 113.48(17) . . ?
C22 Ru1 Cl1 126.39(15) . . ?
C22 Ru1 C23 37.41(19) . . ?
C22 Ru1 C24 67.98(17) . . ?
C22 Ru1 C25 80.03(19) . . ?
C22 Ru1 C27 37.9(2) . . ?
C23 Ru1 Cl1 96.94(13) . . ?
C23 Ru1 C24 37.78(18) . . ?
C23 Ru1 C25 67.55(17) . . ?
C24 Ru1 Cl1 90.40(12) . . ?
C25 Ru1 Cl1 112.04(14) . . ?
C25 Ru1 C24 37.33(15) . . ?
C26 Ru1 Cl1 148.98(14) . . ?
C26 Ru1 C22 67.69(19) . . ?
C26 Ru1 C23 80.37(17) . . ?
C26 Ru1 C24 68.46(16) . . ?
C26 Ru1 C25 38.32(18) . . ?
C26 Ru1 C27 37.8(2) . . ?
C27 Ru1 Cl1 164.27(14) . . ?
C27 Ru1 C23 68.47(18) . . ?
C27 Ru1 C24 81.50(18) . . ?
C27 Ru1 C25 68.79(19) . . ?
C2 S1 C5 92.2(3) . . ?
S1 C2 H2 123.8 . . ?
C3 C2 S1 112.4(5) . . ?
C3 C2 H2 123.8 . . ?
C2 C3 H3 123.3 . . ?
C2 C3 C4 113.5(6) . . ?
C4 C3 H3 123.3 . . ?
C3 C4 H4 124.7 . . ?
C5 C4 C3 110.5(5) . . ?
C5 C4 H4 124.7 . . ?
S1 C5 S6 122.0(3) . . ?
C4 C5 S1 111.3(4) . . ?
C4 C5 S6 126.6(4) . . ?
O6A S6 C5 105.3(2) . . ?
O6A S6 O6B 117.1(2) . . ?
O6A S6 N7 109.41(19) . . ?
O6B S6 C5 103.2(2) . . ?
O6B S6 N7 112.83(19) . . ?
N7 S6 C5 108.1(2) . . ?
S6 N7 Ru1 118.08(17) . . ?
C8 N7 Ru1 112.6(3) . . ?
C8 N7 S6 114.2(3) . . ?
N7 C8 H8 108.9 . . ?
N7 C8 C9 107.7(3) . . ?
N7 C8 C16 114.4(4) . . ?
C9 C8 H8 108.9 . . ?
C16 C8 H8 108.9 . . ?
C16 C8 C9 108.0(3) . . ?
C8 C9 H9 108.1 . . ?
N9 C9 C8 108.0(3) . . ?
N9 C9 H9 108.1 . . ?
N9 C9 C10 112.6(4) . . ?
C10 C9 C8 111.6(3) . . ?
C10 C9 H9 108.1 . . ?
Ru1 N9 H9A 109.4 . . ?
Ru1 N9 H9B 109.4 . . ?
C9 N9 Ru1 111.1(3) . . ?
C9 N9 H9A 109.4 . . ?
C9 N9 H9B 109.4 . . ?
H9A N9 H9B 108.0 . . ?
C11 C10 C9 121.3(4) . . ?
C11 C10 C15 118.8(4) . . ?
C15 C10 C9 119.9(4) . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.2(5) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.3(5) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 120.0(4) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.0(4) . . ?
C15 C14 H14 120.0 . . ?
C10 C15 C14 120.7(4) . . ?
C10 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C17 C16 C8 119.7(4) . . ?
C21 C16 C8 121.0(4) . . ?
C21 C16 C17 119.1(5) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 C16 119.6(6) . . ?
C18 C17 H17 120.2 . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.6(6) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.1(5) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 119.9 . . ?
C19 C20 C21 120.1(6) . . ?
C21 C20 H20 119.9 . . ?
C16 C21 C20 120.4(5) . . ?
C16 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
Ru1 C22 H22 130.5 . . ?
C23 C22 Ru1 71.9(2) . . ?
C23 C22 H22 119.2 . . ?
C23 C22 C27 121.7(5) . . ?
C27 C22 Ru1 71.2(3) . . ?
C27 C22 H22 119.2 . . ?
Ru1 C23 H23 130.3 . . ?
C22 C23 Ru1 70.7(2) . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.4(4) . . ?
C24 C23 Ru1 71.7(2) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 Ru1 70.5(2) . . ?
C23 C24 C29 119.4(4) . . ?
C25 C24 Ru1 70.7(2) . . ?
C25 C24 C23 118.7(4) . . ?
C25 C24 C29 121.9(5) . . ?
C29 C24 Ru1 130.5(3) . . ?
Ru1 C25 H25 131.5 . . ?
C24 C25 Ru1 71.9(2) . . ?
C24 C25 H25 120.1 . . ?
C24 C25 C26 119.8(5) . . ?
C26 C25 Ru1 69.2(2) . . ?
C26 C25 H25 120.1 . . ?
Ru1 C26 H26 128.5 . . ?
C25 C26 Ru1 72.4(2) . . ?
C25 C26 H26 119.1 . . ?
C27 C26 Ru1 72.4(3) . . ?
C27 C26 C25 121.8(4) . . ?
C27 C26 H26 119.1 . . ?
C22 C27 Ru1 70.8(3) . . ?
C22 C27 C28 121.2(5) . . ?
C26 C27 Ru1 69.9(3) . . ?
C26 C27 C22 117.6(4) . . ?
C26 C27 C28 121.2(5) . . ?
C28 C27 Ru1 127.5(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 H29 107.7 . . ?
C24 C29 C30 114.3(4) . . ?
C24 C29 C31 108.2(5) . . ?
C30 C29 H29 107.7 . . ?
C30 C29 C31 111.1(5) . . ?
C31 C29 H29 107.7 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N9 H9A O6B 0.91 2.25 2.982(5) 136.9 4_466 yes
N9 H9B O101 0.91 2.38 3.21(3) 151.6 . yes

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.387
_oxdiff_exptl_absorpt_empirical_full_min 0.620
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_nk6
_database_code_depnum_ccdc_archive 'CCDC 2182540'
loop_
_audit_author_name
_audit_author_address
'Guy Clarkson'
;University of Warwick
United Kingdom
;
_audit_update_record             
;
2022-06-28 deposited with the CCDC.	2022-08-18 downloaded from the CCDC.
;
_audit_creation_date             2021-11-19
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H38 Cl N3 O2 Ru S, C H4 O'
_chemical_formula_sum            'C34 H42 Cl N3 O3 Ru S'
_chemical_formula_weight         709.28
_chemical_absolute_configuration rmad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H20 N2 O2 S Ru'
_chemical_oxdiff_usercomment     'C20 H20 N2 O2 S Ru yellow  block'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.40940(6)
_cell_length_b                   14.51707(10)
_cell_length_c                   12.09559(8)
_cell_angle_alpha                90
_cell_angle_beta                 102.9107(7)
_cell_angle_gamma                90
_cell_volume                     1610.45(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    30883
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      73.4860
_cell_measurement_theta_min      3.7030
_shelx_estimated_absorpt_T_max   0.767
_shelx_estimated_absorpt_T_min   0.507
_exptl_absorpt_coefficient_mu    5.616
_exptl_absorpt_correction_T_max  0.12964
_exptl_absorpt_correction_T_min  0.03703
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.120a (Rigaku Oxford Diffraction, 2021)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_crystal_size_rad          0.105
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            41114
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.615
_diffrn_reflns_theta_min         3.749
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3046
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -87.00  -6.00   1.00    1.00    --  -41.82 125.00-120.00   81
  2  ω   -116.00 -17.00   1.00    1.00    --  -41.82 -37.00-180.00   99
  3  ω    -87.00  -6.00   1.00    1.00    --  -41.82 125.00  30.00   81
  4  ω   -114.00 -14.00   1.00    1.00    --  -41.82 -57.00 120.00  100
  5  ω    -66.00  33.00   1.00    1.00    --  -41.82  37.00  60.00   99
  6  ω     27.00  98.00   1.00    1.00    --   41.82-125.00-150.00   71
  7  ω     78.00 178.00   1.00    2.00    --  107.00  61.00-120.00  100
  8  ω     78.00 178.00   1.00    2.00    --  107.00  61.00 -90.00  100
  9  ω     81.00 178.00   1.00    2.00    --  107.00  45.00 150.00   97
 10  ω     34.00 112.00   1.00    2.00    --  107.00-125.00-150.00   78
 11  ω     97.00 178.00   1.00    2.00    --  107.00 125.00  90.00   81
 12  ω     78.00 178.00   1.00    2.00    --  107.00  61.00 150.00  100
 13  ω     24.00 107.00   1.00    2.00    --  107.00 -94.00  30.00   83
 14  ω     34.00 112.00   1.00    2.00    --  107.00-125.00  30.00   78
 15  ω    103.00 178.00   1.00    2.00    --  107.00  77.00   0.00   75
 16  ω     78.00 178.00   1.00    2.00    --  107.00  61.00-180.00  100
 17  ω     81.00 178.00   1.00    2.00    --  107.00  45.00-180.00   97
 18  ω     35.00 136.00   1.00    2.00    --  107.00 -61.00  60.00  101
 19  ω     81.00 178.00   1.00    2.00    --  107.00  45.00-150.00   97
 20  ω     31.00 140.00   1.00    2.00    --  107.00 -77.00   0.00  109
 21  ω     34.00 133.00   1.00    2.00    --  107.00 -45.00   0.00   99
 22  ω     34.00 112.00   1.00    2.00    --  107.00-125.00 120.00   78
 23  ω    103.00 178.00   1.00    2.00    --  107.00  77.00 -90.00   75
 24  ω     24.00 107.00   1.00    2.00    --  107.00 -94.00-150.00   83
 25  ω    103.00 178.00   1.00    2.00    --  107.00  77.00 -30.00   75
 26  ω     81.00 178.00   1.00    2.00    --  107.00  45.00   0.00   97
 27  ω     81.00 178.00   1.00    2.00    --  107.00  45.00 120.00   97
 28  ω     35.00 136.00   1.00    2.00    --  107.00 -61.00-150.00  101
 29  ω    103.00 178.00   1.00    2.00    --  107.00  77.00 150.00   75
 30  ω    103.00 178.00   1.00    2.00    --  107.00  77.00  60.00   75
 31  ω     24.00 107.00   1.00    2.00    --  107.00 -94.00 -30.00   83
 32  ω     78.00 178.00   1.00    2.00    --  107.00  61.00-150.00  100
 33  ω   -114.00 -14.00   1.00    1.00    --  -41.82 -57.00 -90.00  100
 34  ω   -114.00 -14.00   1.00    1.00    --  -41.82 -57.00   0.00  100
 35  ω   -114.00 -14.00   1.00    1.00    --  -41.82 -57.00  60.00  100
 36  ω   -114.00 -13.00   1.00    1.00    --  -41.82 -61.00 -56.00  101
 37  ω   -114.00 -14.00   1.00    1.00    --  -41.82 -57.00-180.00  100
 38  ω    -33.00  66.00   1.00    1.00    --   41.82 -37.00 120.00   99
 39  ω     81.00 178.00   1.00    2.00    --  107.00  45.00  60.00   97
 40  ω     78.00 178.00   1.00    2.00    --  107.00  61.00  30.00  100
 41  ω     78.00 178.00   1.00    2.00    --  107.00  61.00  60.00  100
 42  ω     78.00 178.00   1.00    2.00    --  107.00  61.00 -30.00  100
 43  ω     78.00 178.00   1.00    2.00    --  107.00  61.00  81.00  100
 44  ω     81.00 178.00   1.00    2.00    --  107.00  45.00  30.00   97
 45  ω     78.00 178.00   1.00    2.00    --  107.00  61.00   0.00  100
 46  ω     78.00 178.00   1.00    2.00    --  107.00  61.00 -60.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1130780000
_diffrn_orient_matrix_UB_12      0.0744168000
_diffrn_orient_matrix_UB_13      0.0103306000
_diffrn_orient_matrix_UB_21      -0.0296568000
_diffrn_orient_matrix_UB_22      0.0165891000
_diffrn_orient_matrix_UB_23      -0.1289320000
_diffrn_orient_matrix_UB_31      -0.1205936000
_diffrn_orient_matrix_UB_32      -0.0738145000
_diffrn_orient_matrix_UB_33      -0.0186477000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.912
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.989
_reflns_number_gt                6432
_reflns_number_total             6469
_reflns_odcompleteness_completeness 99.18
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.08
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         2.201
_refine_diff_density_min         -0.922
_refine_diff_density_rms         0.085
_refine_ls_abs_structure_details 
;
 Flack x determined using 2999 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
Flack x: -0.011(10) Shelx2018
Hooft y: -0.028(3)  Olex2
Additionally, the complex is made from a starting material of known handedness
;
_refine_ls_abs_structure_Flack   -0.011(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     396
_refine_ls_number_reflns         6469
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0422
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0764P)²+1.8032P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1128
_refine_ls_wR_factor_ref         0.1132
_refine_special_details          ?
_olex2_refinement_description    
;
The NHs and the OH on the methanol were located in a difference map and refined with distance restraints

1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H) groups, All O(H) groups
2. Restrained distances
 N2-H2
 0.9 with sigma of 0.02
 H2-N12
 2.3 with sigma of 0.02
 Cl1-H2
 2.7 with sigma of 0.02
3.a Ternary CH refined with riding coordinates:
 C13(H13), C14(H14), C34(H34)
3.b Secondary CH2 refined with riding coordinates:
 N14(H14A,H14B), C3(H3A,H3B), C5(H5A,H5B), C4(H4A,H4B)
3.c Aromatic/amide H refined with riding coordinates:
 C30(H30), C26(H26), C22(H22), C31(H31), C27(H27), C20(H20), C28(H28), C7(H7),
 C23(H23), C16(H16), C25(H25), C9(H9), C24(H24), C19(H19), C8(H8), C17(H17),
 C18(H18)
3.d Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C35(H35A,H35B,H35C), C38(H38A,H38B,H38C), C33(H33A,H33B,
 H33C)
3.e Idealised tetrahedral OH refined as rotating group:
 O37(H37)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.41661(4) 0.48447(3) 0.52972(3) 0.02794(13) Uani 1 1 d . . . . .
S11 S 0.65390(15) 0.65224(10) 0.63640(12) 0.0287(3) Uani 1 1 d . . . . .
Cl1 Cl 0.35089(17) 0.43282(13) 0.70426(14) 0.0421(4) Uani 1 1 d D . . . .
O11A O 0.5313(5) 0.7056(3) 0.5753(4) 0.0343(9) Uani 1 1 d . . . . .
O11B O 0.7881(5) 0.6621(4) 0.5988(4) 0.0413(11) Uani 1 1 d . . . . .
O37 O 0.2718(6) 0.7966(4) 0.6355(5) 0.0520(13) Uani 1 1 d . . . . .
H37 H 0.322984 0.755138 0.673525 0.078 Uiso 1 1 calc R U . . .
N12 N 0.6033(5) 0.5474(4) 0.6410(4) 0.0263(9) Uani 1 1 d D . . . .
N14 N 0.5728(5) 0.3756(4) 0.5548(4) 0.0298(10) Uani 1 1 d . . . . .
H14A H 0.526161 0.320288 0.549481 0.036 Uiso 1 1 calc R U . . .
H14B H 0.625145 0.377852 0.499997 0.036 Uiso 1 1 calc R U . . .
N2 N 0.4400(6) 0.6594(5) 0.7920(5) 0.0385(12) Uani 1 1 d D . . . .
C21 C 0.8060(6) 0.4945(5) 0.8067(5) 0.0296(12) Uani 1 1 d . . . . .
C13 C 0.7297(5) 0.4831(5) 0.6818(4) 0.0269(9) Uani 1 1 d . . . . .
H13 H 0.802695 0.491879 0.634059 0.032 Uiso 1 1 calc R U . . .
C30 C 0.3092(7) 0.4259(5) 0.3695(6) 0.0376(14) Uani 1 1 d . . . . .
H30 H 0.317629 0.365766 0.340645 0.045 Uiso 1 1 calc R U . . .
C14 C 0.6712(6) 0.3844(4) 0.6668(5) 0.0279(11) Uani 1 1 d . . . . .
H14 H 0.611803 0.374106 0.724674 0.033 Uiso 1 1 calc R U . . .
C15 C 0.7948(6) 0.3151(4) 0.6898(5) 0.0299(12) Uani 1 1 d . . . . .
C26 C 0.9583(7) 0.4975(5) 0.8375(6) 0.0371(14) Uani 1 1 d . . . . .
H26 H 1.012745 0.500996 0.780331 0.044 Uiso 1 1 calc R U . . .
C22 C 0.7288(7) 0.4902(6) 0.8922(5) 0.0374(12) Uani 1 1 d . . . . .
H22 H 0.625225 0.488697 0.873101 0.045 Uiso 1 1 calc R U . . .
C31 C 0.2044(7) 0.4429(5) 0.4322(7) 0.0408(16) Uani 1 1 d . . . . .
H31 H 0.144610 0.393795 0.446986 0.049 Uiso 1 1 calc R U . . .
C27 C 0.2802(7) 0.6029(5) 0.4558(6) 0.0353(13) Uani 1 1 d . . . . .
H27 H 0.271381 0.662867 0.485050 0.042 Uiso 1 1 calc R U . . .
C29 C 0.4050(7) 0.4978(5) 0.3477(5) 0.0360(15) Uani 1 1 d . . . . .
C20 C 0.8039(9) 0.2539(5) 0.7800(6) 0.0439(17) Uani 1 1 d . . . . .
H20 H 0.730861 0.255029 0.822981 0.053 Uiso 1 1 calc R U . . .
C28 C 0.3895(7) 0.5850(5) 0.3933(5) 0.0344(13) Uani 1 1 d . . . . .
H28 H 0.453035 0.633284 0.382345 0.041 Uiso 1 1 calc R U . . .
C32 C 0.1853(7) 0.5322(5) 0.4745(7) 0.0393(15) Uani 1 1 d . . . . .
C6 C 0.6097(10) 0.7360(5) 0.9484(6) 0.0475(17) Uani 1 1 d . . . . .
C7 C 0.7463(11) 0.7723(6) 0.9914(7) 0.059(2) Uani 1 1 d . . . . .
H7 H 0.765578 0.800103 1.064278 0.070 Uiso 1 1 calc R U . . .
C23 C 0.8023(8) 0.4880(8) 1.0055(5) 0.0477(14) Uani 1 1 d . . . . .
H23 H 0.749047 0.485097 1.063460 0.057 Uiso 1 1 calc R U . . .
C1 C 0.5793(8) 0.6960(5) 0.8390(6) 0.0381(14) Uani 1 1 d . . . . .
C16 C 0.9024(7) 0.3122(5) 0.6279(7) 0.0415(15) Uani 1 1 d . . . . .
H16 H 0.897951 0.352901 0.565657 0.050 Uiso 1 1 calc R U . . .
C3 C 0.3495(9) 0.6359(7) 0.8725(7) 0.052(2) Uani 1 1 d . . . . .
H3A H 0.390976 0.581837 0.918440 0.063 Uiso 1 1 calc R U . . .
H3B H 0.249451 0.620224 0.830758 0.063 Uiso 1 1 calc R U . . .
C25 C 1.0304(8) 0.4955(6) 0.9505(6) 0.0456(16) Uani 1 1 d . . . . .
H25 H 1.133878 0.498040 0.970179 0.055 Uiso 1 1 calc R U . . .
C9 C 0.8273(8) 0.7308(5) 0.8245(7) 0.0436(17) Uani 1 1 d . . . . .
H9 H 0.901165 0.728589 0.782347 0.052 Uiso 1 1 calc R U . . .
C24 C 0.9543(9) 0.4900(8) 1.0339(5) 0.0493(16) Uani 1 1 d . . . . .
H24 H 1.004752 0.487485 1.111223 0.059 Uiso 1 1 calc R U . . .
C36 C 0.4357(9) 0.4859(10) 0.1520(6) 0.0572(18) Uani 1 1 d . . . . .
H36A H 0.354832 0.441816 0.134926 0.086 Uiso 1 1 calc R U . . .
H36B H 0.504364 0.472928 0.103861 0.086 Uiso 1 1 calc R U . . .
H36C H 0.397576 0.548611 0.137243 0.086 Uiso 1 1 calc R U . . .
C10 C 0.6885(7) 0.6946(4) 0.7776(6) 0.0354(13) Uani 1 1 d . . . . .
C34 C 0.5142(7) 0.4771(8) 0.2770(5) 0.0483(16) Uani 1 1 d . . . . .
H34 H 0.545956 0.411557 0.291185 0.058 Uiso 1 1 calc R U . . .
C5 C 0.4977(14) 0.7385(8) 1.0194(7) 0.063(2) Uani 1 1 d . . . . .
H5A H 0.498542 0.800102 1.054778 0.076 Uiso 1 1 calc R U . . .
H5B H 0.523333 0.692450 1.081014 0.076 Uiso 1 1 calc R U . . .
C4 C 0.3455(12) 0.7184(8) 0.9492(8) 0.066(3) Uani 1 1 d . . . . .
H4A H 0.278986 0.705421 1.000160 0.080 Uiso 1 1 calc R U . . .
H4B H 0.307969 0.772855 0.902542 0.080 Uiso 1 1 calc R U . . .
C19 C 0.9176(11) 0.1915(6) 0.8079(8) 0.062(2) Uani 1 1 d . . . . .
H19 H 0.921852 0.150264 0.869521 0.074 Uiso 1 1 calc R U . . .
C8 C 0.8573(10) 0.7696(6) 0.9318(8) 0.056(2) Uani 1 1 d . . . . .
H8 H 0.951120 0.793919 0.964061 0.067 Uiso 1 1 calc R U . . .
C17 C 1.0173(8) 0.2495(6) 0.6570(9) 0.056(2) Uani 1 1 d . . . . .
H17 H 1.091116 0.248433 0.614823 0.067 Uiso 1 1 calc R U . . .
C18 C 1.0250(10) 0.1892(6) 0.7463(9) 0.061(2) Uani 1 1 d . . . . .
H18 H 1.103227 0.146475 0.765221 0.073 Uiso 1 1 calc R U . . .
C35 C 0.6502(9) 0.5379(10) 0.3046(8) 0.074(3) Uani 1 1 d . . . . .
H35A H 0.621411 0.602758 0.294014 0.111 Uiso 1 1 calc R U . . .
H35B H 0.714578 0.522188 0.253961 0.111 Uiso 1 1 calc R U . . .
H35C H 0.701663 0.527779 0.383489 0.111 Uiso 1 1 calc R U . . .
C38 C 0.1384(11) 0.8060(9) 0.6725(10) 0.075(3) Uani 1 1 d . . . . .
H38A H 0.123128 0.870935 0.688821 0.112 Uiso 1 1 calc R U . . .
H38B H 0.143486 0.769331 0.741310 0.112 Uiso 1 1 calc R U . . .
H38C H 0.057082 0.784247 0.612747 0.112 Uiso 1 1 calc R U . . .
C33 C 0.0740(8) 0.5488(7) 0.5422(8) 0.054(2) Uani 1 1 d . . . . .
H33A H 0.056695 0.491724 0.580349 0.081 Uiso 1 1 calc R U . . .
H33B H -0.017123 0.569237 0.491904 0.081 Uiso 1 1 calc R U . . .
H33C H 0.109140 0.596560 0.599078 0.081 Uiso 1 1 calc R U . . .
H2 H 0.441(7) 0.612(3) 0.738(6) 0.081 Uiso 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 Cl1 2.4464(16) . ?
Ru1 N12 2.163(5) . ?
Ru1 N14 2.134(5) . ?
Ru1 C30 2.150(6) . ?
Ru1 C31 2.165(7) . ?
Ru1 C27 2.211(6) . ?
Ru1 C29 2.188(6) . ?
Ru1 C28 2.175(6) . ?
Ru1 C32 2.239(6) . ?
S11 O11A 1.448(5) . ?
S11 O11B 1.442(5) . ?
S11 N12 1.599(5) . ?
S11 C10 1.776(7) . ?
O37 C38 1.431(11) . ?
N12 C13 1.506(8) . ?
N14 C14 1.466(7) . ?
N2 C1 1.410(10) . ?
N2 C3 1.470(9) . ?
C21 C13 1.530(7) . ?
C21 C26 1.399(8) . ?
C21 C22 1.391(8) . ?
C13 C14 1.531(9) . ?
C30 C31 1.393(11) . ?
C30 C29 1.442(10) . ?
C14 C15 1.516(8) . ?
C15 C20 1.394(10) . ?
C15 C16 1.389(9) . ?
C26 C25 1.384(9) . ?
C22 C23 1.390(9) . ?
C31 C32 1.419(11) . ?
C27 C28 1.431(9) . ?
C27 C32 1.412(10) . ?
C29 C28 1.400(10) . ?
C29 C34 1.507(9) . ?
C20 C19 1.384(11) . ?
C32 C33 1.486(10) . ?
C6 C7 1.379(13) . ?
C6 C1 1.415(10) . ?
C6 C5 1.501(14) . ?
C7 C8 1.396(15) . ?
C23 C24 1.395(11) . ?
C1 C10 1.395(10) . ?
C16 C17 1.396(11) . ?
C3 C4 1.520(13) . ?
C25 C24 1.363(11) . ?
C9 C10 1.405(10) . ?
C9 C8 1.385(12) . ?
C36 C34 1.533(9) . ?
C34 C35 1.529(14) . ?
C5 C4 1.522(17) . ?
C19 C18 1.384(15) . ?
C17 C18 1.380(15) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N12 Ru1 Cl1 85.36(14) . . ?
N12 Ru1 C31 168.1(3) . . ?
N12 Ru1 C27 103.9(2) . . ?
N12 Ru1 C29 116.1(2) . . ?
N12 Ru1 C28 97.5(2) . . ?
N12 Ru1 C32 130.9(3) . . ?
N14 Ru1 Cl1 87.09(15) . . ?
N14 Ru1 N12 77.68(19) . . ?
N14 Ru1 C30 90.3(2) . . ?
N14 Ru1 C31 113.1(3) . . ?
N14 Ru1 C27 162.3(2) . . ?
N14 Ru1 C29 95.0(2) . . ?
N14 Ru1 C28 124.4(2) . . ?
N14 Ru1 C32 149.8(3) . . ?
C30 Ru1 Cl1 119.9(2) . . ?
C30 Ru1 N12 151.8(2) . . ?
C30 Ru1 C31 37.7(3) . . ?
C30 Ru1 C27 80.2(3) . . ?
C30 Ru1 C29 38.8(3) . . ?
C30 Ru1 C28 68.3(3) . . ?
C30 Ru1 C32 67.9(3) . . ?
C31 Ru1 Cl1 90.3(2) . . ?
C31 Ru1 C27 67.4(3) . . ?
C31 Ru1 C29 69.1(3) . . ?
C31 Ru1 C28 80.6(3) . . ?
C31 Ru1 C32 37.5(3) . . ?
C27 Ru1 Cl1 110.56(19) . . ?
C27 Ru1 C32 37.0(3) . . ?
C29 Ru1 Cl1 158.41(19) . . ?
C29 Ru1 C27 68.3(3) . . ?
C29 Ru1 C32 81.1(3) . . ?
C28 Ru1 Cl1 148.34(18) . . ?
C28 Ru1 C27 38.1(2) . . ?
C28 Ru1 C29 37.4(3) . . ?
C28 Ru1 C32 68.0(3) . . ?
C32 Ru1 Cl1 86.3(2) . . ?
O11A S11 N12 108.5(3) . . ?
O11A S11 C10 105.0(3) . . ?
O11B S11 O11A 116.1(3) . . ?
O11B S11 N12 113.2(3) . . ?
O11B S11 C10 106.5(3) . . ?
N12 S11 C10 106.7(3) . . ?
S11 N12 Ru1 125.9(3) . . ?
C13 N12 Ru1 114.5(4) . . ?
C13 N12 S11 112.5(4) . . ?
C14 N14 Ru1 109.8(4) . . ?
C1 N2 C3 116.4(6) . . ?
C26 C21 C13 119.6(5) . . ?
C22 C21 C13 121.4(5) . . ?
C22 C21 C26 118.5(6) . . ?
N12 C13 C21 114.7(5) . . ?
N12 C13 C14 107.8(4) . . ?
C21 C13 C14 107.2(5) . . ?
C31 C30 Ru1 71.7(4) . . ?
C31 C30 C29 121.2(6) . . ?
C29 C30 Ru1 72.0(3) . . ?
N14 C14 C13 109.1(5) . . ?
N14 C14 C15 114.3(5) . . ?
C15 C14 C13 111.0(5) . . ?
C20 C15 C14 118.5(6) . . ?
C16 C15 C14 122.9(6) . . ?
C16 C15 C20 118.6(6) . . ?
C25 C26 C21 120.6(6) . . ?
C23 C22 C21 120.4(6) . . ?
C30 C31 Ru1 70.6(4) . . ?
C30 C31 C32 121.4(6) . . ?
C32 C31 Ru1 74.1(4) . . ?
C28 C27 Ru1 69.6(4) . . ?
C32 C27 Ru1 72.6(4) . . ?
C32 C27 C28 120.5(6) . . ?
C30 C29 Ru1 69.2(4) . . ?
C30 C29 C34 119.5(7) . . ?
C28 C29 Ru1 70.8(4) . . ?
C28 C29 C30 117.3(6) . . ?
C28 C29 C34 123.2(8) . . ?
C34 C29 Ru1 131.8(4) . . ?
C19 C20 C15 121.1(8) . . ?
C27 C28 Ru1 72.4(4) . . ?
C29 C28 Ru1 71.8(4) . . ?
C29 C28 C27 121.5(6) . . ?
C31 C32 Ru1 68.4(4) . . ?
C31 C32 C33 120.6(7) . . ?
C27 C32 Ru1 70.4(4) . . ?
C27 C32 C31 118.1(6) . . ?
C27 C32 C33 121.2(7) . . ?
C33 C32 Ru1 130.0(6) . . ?
C7 C6 C1 119.1(8) . . ?
C7 C6 C5 119.3(8) . . ?
C1 C6 C5 121.6(8) . . ?
C6 C7 C8 122.5(7) . . ?
C22 C23 C24 120.0(6) . . ?
N2 C1 C6 120.4(7) . . ?
C10 C1 N2 120.6(6) . . ?
C10 C1 C6 119.0(7) . . ?
C15 C16 C17 120.0(8) . . ?
N2 C3 C4 108.5(7) . . ?
C24 C25 C26 120.6(6) . . ?
C8 C9 C10 120.5(8) . . ?
C25 C24 C23 119.8(6) . . ?
C1 C10 S11 121.2(5) . . ?
C1 C10 C9 120.6(7) . . ?
C9 C10 S11 118.2(6) . . ?
C29 C34 C36 107.7(6) . . ?
C29 C34 C35 113.8(8) . . ?
C35 C34 C36 111.2(8) . . ?
C6 C5 C4 111.6(7) . . ?
C3 C4 C5 110.1(8) . . ?
C20 C19 C18 120.2(9) . . ?
C9 C8 C7 118.4(8) . . ?
C18 C17 C16 121.0(8) . . ?
C17 C18 C19 119.2(7) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O37 H37 N2 0.84 2.12 2.952(9) 170.7 . yes
N14 H14A O11A 0.91 2.23 2.972(7) 138.2 2_646 yes
N14 H14B O37 0.91 2.39 3.202(8) 148.0 2_646 yes
N2 H2 N12 0.94(3) 2.33(3) 3.097(8) 138(4) . yes

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.496
_oxdiff_exptl_absorpt_empirical_full_min 0.746
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_nk4
_database_code_depnum_ccdc_archive 'CCDC 2182538'
loop_
_audit_author_name
_audit_author_address
'Guy Clarkson'
;University of Warwick
United Kingdom
;
_audit_update_record             
;
2022-06-28 deposited with the CCDC.	2022-08-18 downloaded from the CCDC.
;
_audit_creation_date             2021-11-14
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H33 Cl N2 O2 Ru S2, 0.5(C H4 O), 0.25(O)'
_chemical_formula_sum            'C32.50 H35 Cl N2 O2.75 Ru S2'
_chemical_formula_weight         698.26
_chemical_absolute_configuration rmad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H20 N2 O2 S Cl Ru'
_chemical_oxdiff_usercomment     
'C20 H20 N2 O2 S Cl Ru  yellow block 0.06 0.22 0.30  nk227 Wills'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.78513(4)
_cell_length_b                   11.79817(5)
_cell_length_c                   14.04533(5)
_cell_angle_alpha                90
_cell_angle_beta                 99.3866(4)
_cell_angle_gamma                90
_cell_volume                     1599.776(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    68389
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      73.5030
_cell_measurement_theta_min      3.6900
_shelx_estimated_absorpt_T_max   0.706
_shelx_estimated_absorpt_T_min   0.257
_exptl_absorpt_coefficient_mu    6.227
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.14149
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.120a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             718
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0891
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            76379
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.684
_diffrn_reflns_theta_min         3.189
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3046
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -32.00  42.00   1.00    1.00    --    2.00  81.00  13.20   74
  2  ω     -4.00  22.00   1.00    1.00    --   34.00  93.00-161.46   26
  3  ω    -66.00  33.00   1.00    1.00    --  -41.82  37.00 -60.00   99
  4  ω    -74.00  34.00   1.00    1.00    --  -41.82  77.00-180.00  108
  5  ω      7.00  33.00   1.00    1.00    --   41.82  84.00 -49.40   26
  6  ω     34.00 105.00   1.00    1.00    --   41.82-137.00  20.00   71
  7  ω    -33.00  66.00   1.00    1.00    --   41.82 -37.00   0.00   99
  8  ω      8.00  34.00   1.00    1.00    --   42.00  83.00 126.62   26
  9  ω     13.00  42.00   1.00    1.00    --   46.00  80.00  62.42   29
 10  ω     16.00  42.00   1.00    1.00    --   50.00  81.00-124.77   26
 11  ω     16.00  42.00   1.00    1.00    --   50.00  81.00 133.82   26
 12  ω     16.00  42.00   1.00    1.00    --   50.00  82.00 -92.70   26
 13  ω     23.00 128.00   1.00    1.00    --   54.00  70.00 163.59  105
 14  ω     27.00 132.00   1.00    1.00    --   58.00  71.00   5.60  105
 15  ω     32.00 135.00   1.00    1.00    --   62.00  64.00 102.42  103
 16  ω     31.00 136.00   1.00    1.00    --   62.00  71.00-165.16  105
 17  ω     31.00 136.00   1.00    1.00    --   62.00  71.00-112.00  105
 18  ω     36.00 139.00   1.00    1.00    --   66.00  68.00 115.11  103
 19  ω     35.00 140.00   1.00    1.00    --   66.00  71.00  28.14  105
 20  ω     35.00 140.00   1.00    1.00    --   66.00  71.00 -69.31  105
 21  ω     39.00 144.00   1.00    1.00    --   70.00  70.00  60.44  105
 22  ω     40.00 143.00   1.00    1.00    --   70.00  68.00 -33.65  103
 23  ω     44.00 147.00   1.00    1.00    --   74.00  66.00 156.95  103
 24  ω     50.00 150.00   1.00    2.00    --   78.00  55.00-146.17  100
 25  ω     52.00 155.00   1.00    2.00    --   82.00  65.00 -13.32  103
 26  ω     56.00 159.00   1.00    2.00    --   86.00  68.00 -88.40  103
 27  ω     61.00 163.00   1.00    2.00    --   90.00  63.00  60.93  102
 28  ω     69.00 170.00   1.00    2.00    --   98.00  61.00 173.77  101
 29  ω     78.00 178.00   1.00    2.00    --  107.00  61.00 -30.00  100
 30  ω     34.00 133.00   1.00    2.00    --  107.00 -45.00  90.00   99
 31  ω     35.00 136.00   1.00    2.00    --  107.00 -61.00   0.00  101
 32  ω     81.00 178.00   1.00    2.00    --  107.00  45.00 150.00   97
 33  ω     34.00 112.00   1.00    2.00    --  107.00-125.00 -30.00   78
 34  ω     78.00 178.00   1.00    2.00    --  107.00  61.00   0.00  100
 35  ω     34.00 112.00   1.00    2.00    --  107.00-125.00-180.00   78
 36  ω     34.00 112.00   1.00    2.00    --  107.00-125.00  90.00   78
 37  ω     78.00 178.00   1.00    2.00    --  107.00  61.00 -60.00  100
 38  ω     78.00 178.00   1.00    2.00    --  107.00  61.00 120.00  100
 39  ω     78.00 178.00   1.00    2.00    --  107.00  61.00 150.00  100
 40  ω     78.00 178.00   1.00    2.00    --  107.00  61.00-120.00  100
 41  ω     78.00 178.00   1.00    2.00    --  107.00  61.00-150.00  100
 42  ω     78.00 178.00   1.00    2.00    --  107.00  61.00  60.00  100
 43  ω     24.00 107.00   1.00    2.00    --  107.00 -94.00  90.00   83
 44  ω     24.00 107.00   1.00    2.00    --  107.00 -94.00 -30.00   83
 45  ω     97.00 178.00   1.00    2.00    --  107.00 125.00 120.00   81
 46  ω     24.00 107.00   1.00    2.00    --  107.00 -94.00  30.00   83
 47  ω     78.00 178.00   1.00    2.00    --  107.00  61.00  30.00  100
 48  ω     78.00 178.00   1.00    2.00    --  107.00  61.00 -90.00  100
 49  ω     24.00 107.00   1.00    2.00    --  107.00 -94.00   0.00   83
 50  ω     81.00 178.00   1.00    2.00    --  107.00  45.00   0.00   97
 51  ω     78.00 178.00   1.00    2.00    --  107.00  61.00-180.00  100
 52  ω     77.00 178.00   1.00    2.00    --  107.00  64.00  10.14  101
 53  ω     81.00 178.00   1.00    2.00    --  107.00  45.00-150.00   97
 54  ω    103.00 178.00   1.00    2.00    --  107.00  77.00 -60.00   75
 55  ω     24.00 107.00   1.00    2.00    --  107.00 -94.00 -60.00   83
 56  ω     78.00 178.00   1.00    2.00    --  107.00  61.00  90.00  100
 57  ω     34.00 112.00   1.00    2.00    --  107.00-125.00 -90.00   78
 58  ω     34.00 112.00   1.00    2.00    --  107.00-125.00 -60.00   78
 59  ω     97.00 178.00   1.00    2.00    --  107.00 125.00 -90.00   81
 60  ω     31.00 140.00   1.00    2.00    --  107.00 -77.00  90.00  109
 61  ω     24.00 107.00   1.00    2.00    --  107.00 -94.00-180.00   83
 62  ω     -4.00  24.00   1.00    1.00    --   34.00  91.00 -82.33   28
 63  ω      3.00  31.00   1.00    1.00    --   38.00  86.00  76.77   28
 64  ω    -74.00  34.00   1.00    1.00    --  -41.82  77.00 -60.00  108
 65  ω    -74.00  34.00   1.00    1.00    --  -41.82  77.00 -30.00  108
 66  ω    -74.00  34.00   1.00    1.00    --  -41.82  77.00-180.00  108
 67  ω    -74.00  34.00   1.00    1.00    --  -41.82  77.00 -90.00  108
 68  ω    -74.00  34.00   1.00    1.00    --  -41.82  77.00-150.00  108
 69  ω    -74.00  34.00   1.00    1.00    --  -41.82  77.00-120.00  108
 70  ω     30.00 101.00   1.00    1.00    --   41.82-132.00-162.00   71
 71  ω      9.00  42.00   1.00    1.00    --   42.00  80.00 -12.19   33
 72  ω      7.00  33.00   1.00    1.00    --   42.00  84.00 156.13   26
 73  ω     16.00  42.00   1.00    1.00    --   50.00  81.00 -25.64   26
 74  ω     16.00  42.00   1.00    1.00    --   50.00  82.00 176.26   26
 75  ω     16.00  42.00   1.00    1.00    --   50.00  81.00  32.57   26
 76  ω     23.00 127.00   1.00    1.00    --   54.00  69.00-165.49  104
 77  ω     24.00 127.00   1.00    1.00    --   54.00  66.00 134.28  103
 78  ω     23.00 128.00   1.00    1.00    --   54.00  70.00-111.27  105
 79  ω     31.00 135.00   1.00    1.00    --   62.00  69.00 138.96  104
 80  ω     34.00 135.00   1.00    1.00    --   62.00  58.00  42.14  101
 81  ω     31.00 136.00   1.00    1.00    --   62.00  71.00 -38.75  105
 82  ω     38.00 139.00   1.00    1.00    --   66.00  57.00 -68.18  101
 83  ω     48.00 151.00   1.00    2.00    --   78.00  68.00  -6.36  103
 84  ω     34.00 112.00   1.00    2.00    --  107.00-125.00  60.00   78
 85  ω     34.00 133.00   1.00    2.00    --  107.00 -45.00 -90.00   99
 86  ω     81.00 178.00   1.00    2.00    --  107.00  45.00  60.00   97
 87  ω     81.00 178.00   1.00    2.00    --  107.00  45.00 -60.00   97
 88  ω     81.00 178.00   1.00    2.00    --  107.00  45.00-120.00   97
 89  ω     81.00 178.00   1.00    2.00    --  107.00  45.00-180.00   97
 90  ω     24.00 107.00   1.00    2.00    --  107.00 -94.00-120.00   83
 91  ω     81.00 178.00   1.00    2.00    --  107.00  45.00  90.00   97
 92  ω     97.00 178.00   1.00    2.00    --  107.00 125.00  30.00   81
 93  ω     24.00 107.00   1.00    2.00    --  107.00 -94.00 150.00   83
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1394844000
_diffrn_orient_matrix_UB_12      -0.0112210000
_diffrn_orient_matrix_UB_13      -0.0682788000
_diffrn_orient_matrix_UB_21      0.0751595000
_diffrn_orient_matrix_UB_22      0.0118487000
_diffrn_orient_matrix_UB_23      -0.0877063000
_diffrn_orient_matrix_UB_31      0.0189604000
_diffrn_orient_matrix_UB_32      -0.1295535000
_diffrn_orient_matrix_UB_33      -0.0021378000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.828
_reflns_Friedel_fraction_full    0.938
_reflns_Friedel_fraction_max     0.916
_reflns_number_gt                6195
_reflns_number_total             6201
_reflns_odcompleteness_completeness 98.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.08
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.285
_refine_diff_density_min         -0.788
_refine_diff_density_rms         0.095
_refine_ls_abs_structure_details 
;
 Flack x determined using 2790 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).

Flack x: -0.017(9) Shelx 2018
Hooft y: -0.038(2) Olex2

Compound is synthesised from a starting material of known chirality
;
_refine_ls_abs_structure_Flack   -0.017(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         6201
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0373
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0812P)²+1.2898P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1064
_refine_ls_wR_factor_ref         0.1065
_refine_special_details          ?
_olex2_refinement_description    
;
The asymmetric unit contains the complex and some partially occupied methanol (O36-C37)
and water (O38). 
The minor component solvents were refined isotropically.
The hydrogens were placed at calculated positions on the methanol but no hydrogens were 
located on the partially occupied water O31. The hydrogens were located on the amine and 
refined with restraints.

1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 Cl1-H36
 2.45 with sigma of 0.015
3. Others
 Fixed Sof: O36(0.5) H36(0.5) C37(0.5) H37A(0.5) H37B(0.5) H37C(0.5) O38(0.25)
4.a Ternary CH refined with riding coordinates:
 C12(H12), C33(H33), C13(H13)
4.b Secondary CH2 refined with riding coordinates:
 N13(H13A,H13B)
4.c Aromatic/amide H refined with riding coordinates:
 C27(H27), C15(H15), C8(H8), C3(H3), C30(H30), C19(H19), C21(H21), C29(H29),
 C16(H16), C26(H26), C22(H22), C25(H25), C18(H18), C17(H17), C24(H24), C4(H4),
 C23(H23), C6(H6), C5(H5)
4.d Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C), C34(H34A,H34B,H34C), C32(H32A,H32B,H32C), C37(H37A,H37B,
 H37C)
4.e Idealised tetrahedral OH refined as rotating group:
 O36(H36)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.86547(3) 0.42462(3) 0.54899(2) 0.01386(13) Uani 1 1 d . . . . .
Cl1 Cl 1.04866(13) 0.56796(11) 0.57746(9) 0.0220(3) Uani 1 1 d D . . . .
S10 S 0.74101(12) 0.63396(11) 0.41556(8) 0.0163(3) Uani 1 1 d . . . . .
S1 S 0.44465(13) 0.56323(13) 0.33494(9) 0.0214(3) Uani 1 1 d . . . . .
O10A O 0.6949(4) 0.6544(4) 0.5064(3) 0.0240(8) Uani 1 1 d . . . . .
O10B O 0.8346(4) 0.7163(3) 0.3846(3) 0.0219(8) Uani 1 1 d . . . . .
N13 N 0.9988(4) 0.3532(4) 0.4595(3) 0.0166(8) Uani 1 1 d . . . . .
H13A H 1.081933 0.389422 0.470697 0.020 Uiso 1 1 calc R U . . .
H13B H 1.013741 0.278835 0.475204 0.020 Uiso 1 1 calc R U . . .
C27 C 0.8936(6) 0.3049(5) 0.6697(4) 0.0202(11) Uani 1 1 d . . . . .
H27 H 0.972913 0.263481 0.698583 0.024 Uiso 1 1 calc R U . . .
C12 C 0.8838(5) 0.4827(5) 0.3384(4) 0.0157(10) Uani 1 1 d . . . . .
H12 H 0.963492 0.536884 0.346535 0.019 Uiso 1 1 calc R U . . .
N11 N 0.7975(4) 0.5062(4) 0.4143(3) 0.0159(8) Uani 1 1 d . . . . .
C15 C 1.1836(6) 0.3253(5) 0.3203(4) 0.0217(11) Uani 1 1 d . . . . .
H15 H 1.219698 0.342856 0.385532 0.026 Uiso 1 1 calc R U . . .
C31 C 0.6841(6) 0.3169(5) 0.5442(4) 0.0236(12) Uani 1 1 d . . . . .
C8 C 0.5790(6) 0.7085(5) 0.2464(4) 0.0230(11) Uani 1 1 d . . . . .
H8 H 0.648689 0.759128 0.232556 0.028 Uiso 1 1 calc R U . . .
C3 C 0.2346(7) 0.5819(7) 0.1732(5) 0.0310(14) Uani 1 1 d . . . . .
H3 H 0.176666 0.531442 0.201261 0.037 Uiso 1 1 calc R U . . .
C30 C 0.6571(5) 0.4234(8) 0.5831(4) 0.0273(11) Uani 1 1 d . . . . .
H30 H 0.576691 0.464111 0.555220 0.033 Uiso 1 1 calc R U . . .
C28 C 0.8656(5) 0.4097(6) 0.7066(3) 0.0219(12) Uani 1 1 d . . . . .
C19 C 0.9915(6) 0.2998(6) 0.1941(4) 0.0247(12) Uani 1 1 d . . . . .
H19 H 0.894323 0.299094 0.172307 0.030 Uiso 1 1 calc R U . . .
C21 C 0.6810(5) 0.4355(6) 0.2085(4) 0.0213(10) Uani 1 1 d . . . . .
H21 H 0.648758 0.385022 0.252584 0.026 Uiso 1 1 calc R U . . .
C9 C 0.5907(5) 0.6438(5) 0.3265(4) 0.0189(10) Uani 1 1 d . . . . .
C14 C 1.0424(5) 0.3281(5) 0.2894(4) 0.0177(10) Uani 1 1 d . . . . .
C20 C 0.8025(5) 0.4960(5) 0.2375(4) 0.0182(10) Uani 1 1 d . . . . .
C7 C 0.4486(6) 0.6917(5) 0.1846(4) 0.0253(12) Uani 1 1 d . . . . .
C29 C 0.7458(6) 0.4712(6) 0.6619(4) 0.0261(12) Uani 1 1 d . . . . .
H29 H 0.726245 0.543902 0.685418 0.031 Uiso 1 1 calc R U . . .
C16 C 1.2740(6) 0.2968(6) 0.2567(4) 0.0257(12) Uani 1 1 d . . . . .
H16 H 1.370869 0.294107 0.279333 0.031 Uiso 1 1 calc R U . . .
C2 C 0.3643(6) 0.6143(5) 0.2230(4) 0.0229(11) Uani 1 1 d . . . . .
C26 C 0.8044(6) 0.2587(5) 0.5888(4) 0.0221(11) Uani 1 1 d . . . . .
H26 H 0.826026 0.187123 0.564046 0.027 Uiso 1 1 calc R U . . .
C22 C 0.6061(6) 0.4473(5) 0.1166(4) 0.0285(14) Uani 1 1 d . . . . .
H22 H 0.523513 0.404978 0.097920 0.034 Uiso 1 1 calc R U . . .
C33 C 0.9607(7) 0.4661(5) 0.7892(4) 0.0276(12) Uani 1 1 d . . . . .
H33 H 0.971149 0.547556 0.771945 0.033 Uiso 1 1 calc R U . . .
C35 C 1.1043(7) 0.4142(8) 0.8116(4) 0.0385(15) Uani 1 1 d . . . . .
H35A H 1.097520 0.337551 0.837274 0.058 Uiso 1 1 calc R U . . .
H35B H 1.162793 0.460957 0.859651 0.058 Uiso 1 1 calc R U . . .
H35C H 1.145193 0.410707 0.752511 0.058 Uiso 1 1 calc R U . . .
C25 C 0.8469(6) 0.5706(5) 0.1721(4) 0.0237(11) Uani 1 1 d . . . . .
H25 H 0.928707 0.613921 0.190918 0.028 Uiso 1 1 calc R U . . .
C18 C 1.0814(6) 0.2724(6) 0.1303(4) 0.0292(13) Uani 1 1 d . . . . .
H18 H 1.045267 0.253502 0.065339 0.035 Uiso 1 1 calc R U . . .
C17 C 1.2235(7) 0.2727(6) 0.1613(5) 0.0268(13) Uani 1 1 d . . . . .
H17 H 1.285255 0.256490 0.117385 0.032 Uiso 1 1 calc R U . . .
C13 C 0.9402(5) 0.3622(4) 0.3563(3) 0.0138(9) Uani 1 1 d . . . . .
H13 H 0.859618 0.309083 0.343545 0.017 Uiso 1 1 calc R U . . .
C34 C 0.8872(9) 0.4614(7) 0.8787(5) 0.0421(18) Uani 1 1 d . . . . .
H34A H 0.798557 0.501596 0.864719 0.063 Uiso 1 1 calc R U . . .
H34B H 0.945856 0.497428 0.933603 0.063 Uiso 1 1 calc R U . . .
H34C H 0.870658 0.382174 0.894433 0.063 Uiso 1 1 calc R U . . .
C24 C 0.7723(7) 0.5822(6) 0.0790(4) 0.0297(13) Uani 1 1 d . . . . .
H24 H 0.804685 0.632114 0.034459 0.036 Uiso 1 1 calc R U . . .
C4 C 0.1941(7) 0.6253(7) 0.0829(5) 0.0401(17) Uani 1 1 d . . . . .
H4 H 0.108183 0.602146 0.046596 0.048 Uiso 1 1 calc R U . . .
C23 C 0.6524(7) 0.5218(6) 0.0516(4) 0.0332(14) Uani 1 1 d . . . . .
H23 H 0.601116 0.530731 -0.011510 0.040 Uiso 1 1 calc R U . . .
O36 O 1.2948(9) 0.6407(8) 0.7530(6) 0.0297(18) Uiso 0.5 1 d . . P . .
H36 H 1.230433 0.608096 0.716247 0.045 Uiso 0.5 1 calc DR U P . .
C32 C 0.5957(7) 0.2720(7) 0.4551(4) 0.0356(15) Uani 1 1 d . . . . .
H32A H 0.565026 0.334961 0.411282 0.053 Uiso 1 1 calc R U . . .
H32B H 0.514791 0.233395 0.472741 0.053 Uiso 1 1 calc R U . . .
H32C H 0.649590 0.218322 0.422963 0.053 Uiso 1 1 calc R U . . .
C6 C 0.4021(7) 0.7388(7) 0.0929(5) 0.0367(15) Uani 1 1 d . . . . .
H6 H 0.455906 0.793831 0.066278 0.044 Uiso 1 1 calc R U . . .
C5 C 0.2763(8) 0.7030(7) 0.0427(5) 0.0418(17) Uani 1 1 d . . . . .
H5 H 0.245061 0.731689 -0.020338 0.050 Uiso 1 1 calc R U . . .
C37 C 1.4095(18) 0.5750(18) 0.7641(13) 0.051(4) Uiso 0.5 1 d . . P . .
H37A H 1.420371 0.541981 0.701733 0.077 Uiso 0.5 1 calc R U P . .
H37B H 1.400428 0.514067 0.810123 0.077 Uiso 0.5 1 calc R U P . .
H37C H 1.490968 0.621159 0.788521 0.077 Uiso 0.5 1 calc R U P . .
O38 O 0.327(3) 0.441(2) 0.6129(18) 0.057(6) Uiso 0.25 1 d . . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 Cl1 2.4493(13) . ?
Ru1 N13 2.127(4) . ?
Ru1 C27 2.190(5) . ?
Ru1 N11 2.130(4) . ?
Ru1 C31 2.175(5) . ?
Ru1 C30 2.169(5) . ?
Ru1 C28 2.221(5) . ?
Ru1 C29 2.190(6) . ?
Ru1 C26 2.147(6) . ?
S10 O10A 1.441(4) . ?
S10 O10B 1.450(4) . ?
S10 N11 1.607(5) . ?
S10 C9 1.772(5) . ?
S1 C9 1.736(6) . ?
S1 C2 1.746(6) . ?
N13 H13A 0.9100 . ?
N13 H13B 0.9100 . ?
N13 C13 1.473(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.386(9) . ?
C27 C26 1.424(7) . ?
C12 H12 1.0000 . ?
C12 N11 1.491(6) . ?
C12 C20 1.515(7) . ?
C12 C13 1.531(7) . ?
C15 H15 0.9500 . ?
C15 C14 1.379(8) . ?
C15 C16 1.396(8) . ?
C31 C30 1.412(11) . ?
C31 C26 1.417(8) . ?
C31 C32 1.497(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.350(8) . ?
C8 C7 1.435(7) . ?
C3 H3 0.9500 . ?
C3 C2 1.400(9) . ?
C3 C4 1.365(10) . ?
C30 H30 0.9500 . ?
C30 C29 1.408(9) . ?
C28 C29 1.434(9) . ?
C28 C33 1.517(8) . ?
C19 H19 0.9500 . ?
C19 C14 1.391(7) . ?
C19 C18 1.392(8) . ?
C21 H21 0.9500 . ?
C21 C20 1.390(8) . ?
C21 C22 1.383(7) . ?
C14 C13 1.534(7) . ?
C20 C25 1.392(8) . ?
C7 C2 1.396(9) . ?
C7 C6 1.408(9) . ?
C29 H29 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.381(9) . ?
C26 H26 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.396(10) . ?
C33 H33 1.0000 . ?
C33 C35 1.517(10) . ?
C33 C34 1.548(9) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C25 H25 0.9500 . ?
C25 C24 1.396(8) . ?
C18 H18 0.9500 . ?
C18 C17 1.388(9) . ?
C17 H17 0.9500 . ?
C13 H13 1.0000 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C24 H24 0.9500 . ?
C24 C23 1.373(10) . ?
C4 H4 0.9500 . ?
C4 C5 1.398(12) . ?
C23 H23 0.9500 . ?
O36 H36 0.8400 . ?
O36 C37 1.35(2) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C6 H6 0.9500 . ?
C6 C5 1.382(10) . ?
C5 H5 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N13 Ru1 Cl1 82.37(13) . . ?
N13 Ru1 C27 100.94(19) . . ?
N13 Ru1 N11 77.73(16) . . ?
N13 Ru1 C31 109.0(2) . . ?
N13 Ru1 C30 144.8(2) . . ?
N13 Ru1 C28 131.04(19) . . ?
N13 Ru1 C29 168.3(2) . . ?
N13 Ru1 C26 90.91(19) . . ?
C27 Ru1 Cl1 108.84(14) . . ?
C27 Ru1 C28 36.6(2) . . ?
C27 Ru1 C29 67.4(2) . . ?
N11 Ru1 Cl1 86.98(13) . . ?
N11 Ru1 C27 163.91(19) . . ?
N11 Ru1 C31 95.83(19) . . ?
N11 Ru1 C30 91.74(19) . . ?
N11 Ru1 C28 150.5(2) . . ?
N11 Ru1 C29 113.8(2) . . ?
N11 Ru1 C26 125.67(19) . . ?
C31 Ru1 Cl1 168.58(17) . . ?
C31 Ru1 C27 69.2(2) . . ?
C31 Ru1 C28 81.5(2) . . ?
C31 Ru1 C29 68.8(2) . . ?
C30 Ru1 Cl1 131.1(2) . . ?
C30 Ru1 C27 80.1(2) . . ?
C30 Ru1 C31 37.9(3) . . ?
C30 Ru1 C28 68.10(19) . . ?
C30 Ru1 C29 37.7(2) . . ?
C28 Ru1 Cl1 90.60(16) . . ?
C29 Ru1 Cl1 99.92(17) . . ?
C29 Ru1 C28 37.9(2) . . ?
C26 Ru1 Cl1 144.52(16) . . ?
C26 Ru1 C27 38.3(2) . . ?
C26 Ru1 C31 38.3(2) . . ?
C26 Ru1 C30 68.0(3) . . ?
C26 Ru1 C28 67.9(2) . . ?
C26 Ru1 C29 80.5(2) . . ?
O10A S10 O10B 117.2(3) . . ?
O10A S10 N11 108.9(2) . . ?
O10A S10 C9 105.6(2) . . ?
O10B S10 N11 113.0(2) . . ?
O10B S10 C9 103.7(2) . . ?
N11 S10 C9 107.5(2) . . ?
C9 S1 C2 90.3(3) . . ?
Ru1 N13 H13A 109.2 . . ?
Ru1 N13 H13B 109.2 . . ?
H13A N13 H13B 107.9 . . ?
C13 N13 Ru1 112.0(3) . . ?
C13 N13 H13A 109.2 . . ?
C13 N13 H13B 109.2 . . ?
Ru1 C27 H27 130.8 . . ?
C28 C27 Ru1 72.9(3) . . ?
C28 C27 H27 119.8 . . ?
C28 C27 C26 120.5(5) . . ?
C26 C27 Ru1 69.2(3) . . ?
C26 C27 H27 119.8 . . ?
N11 C12 H12 108.8 . . ?
N11 C12 C20 112.1(4) . . ?
N11 C12 C13 106.6(4) . . ?
C20 C12 H12 108.8 . . ?
C20 C12 C13 111.7(4) . . ?
C13 C12 H12 108.8 . . ?
S10 N11 Ru1 118.2(2) . . ?
C12 N11 Ru1 114.8(3) . . ?
C12 N11 S10 114.7(3) . . ?
C14 C15 H15 119.6 . . ?
C14 C15 C16 120.8(5) . . ?
C16 C15 H15 119.6 . . ?
C30 C31 Ru1 70.8(3) . . ?
C30 C31 C26 117.0(5) . . ?
C30 C31 C32 121.3(6) . . ?
C26 C31 Ru1 69.8(3) . . ?
C26 C31 C32 121.5(6) . . ?
C32 C31 Ru1 126.1(4) . . ?
C9 C8 H8 124.1 . . ?
C9 C8 C7 111.9(5) . . ?
C7 C8 H8 124.1 . . ?
C2 C3 H3 121.2 . . ?
C4 C3 H3 121.2 . . ?
C4 C3 C2 117.6(7) . . ?
Ru1 C30 H30 130.6 . . ?
C31 C30 Ru1 71.3(3) . . ?
C31 C30 H30 119.0 . . ?
C29 C30 Ru1 72.0(3) . . ?
C29 C30 C31 122.0(6) . . ?
C29 C30 H30 119.0 . . ?
C27 C28 Ru1 70.5(3) . . ?
C27 C28 C29 119.0(5) . . ?
C27 C28 C33 122.9(5) . . ?
C29 C28 Ru1 69.9(3) . . ?
C29 C28 C33 117.9(6) . . ?
C33 C28 Ru1 128.9(4) . . ?
C14 C19 H19 119.7 . . ?
C14 C19 C18 120.7(5) . . ?
C18 C19 H19 119.7 . . ?
C20 C21 H21 119.3 . . ?
C22 C21 H21 119.3 . . ?
C22 C21 C20 121.4(6) . . ?
S1 C9 S10 120.9(3) . . ?
C8 C9 S10 125.0(4) . . ?
C8 C9 S1 114.1(4) . . ?
C15 C14 C19 118.7(5) . . ?
C15 C14 C13 122.3(5) . . ?
C19 C14 C13 119.0(5) . . ?
C21 C20 C12 121.0(5) . . ?
C21 C20 C25 118.3(5) . . ?
C25 C20 C12 120.6(5) . . ?
C2 C7 C8 112.3(5) . . ?
C2 C7 C6 119.3(6) . . ?
C6 C7 C8 128.4(6) . . ?
Ru1 C29 H29 129.8 . . ?
C30 C29 Ru1 70.4(3) . . ?
C30 C29 C28 119.8(6) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 Ru1 72.2(3) . . ?
C28 C29 H29 120.1 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.5(5) . . ?
C17 C16 H16 119.8 . . ?
C3 C2 S1 126.4(5) . . ?
C7 C2 S1 111.5(4) . . ?
C7 C2 C3 122.0(6) . . ?
Ru1 C26 H26 128.8 . . ?
C27 C26 Ru1 72.5(3) . . ?
C27 C26 H26 119.2 . . ?
C31 C26 Ru1 71.9(3) . . ?
C31 C26 C27 121.6(5) . . ?
C31 C26 H26 119.2 . . ?
C21 C22 H22 120.2 . . ?
C21 C22 C23 119.7(6) . . ?
C23 C22 H22 120.2 . . ?
C28 C33 H33 108.1 . . ?
C28 C33 C34 107.2(5) . . ?
C35 C33 C28 114.4(6) . . ?
C35 C33 H33 108.1 . . ?
C35 C33 C34 110.7(6) . . ?
C34 C33 H33 108.1 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C20 C25 H25 119.7 . . ?
C20 C25 C24 120.6(6) . . ?
C24 C25 H25 119.7 . . ?
C19 C18 H18 119.9 . . ?
C17 C18 C19 120.3(5) . . ?
C17 C18 H18 119.9 . . ?
C16 C17 C18 119.1(5) . . ?
C16 C17 H17 120.5 . . ?
C18 C17 H17 120.5 . . ?
N13 C13 C12 107.5(4) . . ?
N13 C13 C14 113.3(4) . . ?
N13 C13 H13 107.5 . . ?
C12 C13 C14 113.3(4) . . ?
C12 C13 H13 107.5 . . ?
C14 C13 H13 107.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C25 C24 H24 119.9 . . ?
C23 C24 C25 120.3(6) . . ?
C23 C24 H24 119.9 . . ?
C3 C4 H4 119.2 . . ?
C3 C4 C5 121.6(6) . . ?
C5 C4 H4 119.2 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.8(5) . . ?
C24 C23 H23 120.1 . . ?
C37 O36 H36 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C7 C6 H6 120.8 . . ?
C5 C6 C7 118.3(7) . . ?
C5 C6 H6 120.8 . . ?
C4 C5 H5 119.4 . . ?
C6 C5 C4 121.1(6) . . ?
C6 C5 H5 119.4 . . ?
O36 C37 H37A 109.5 . . ?
O36 C37 H37B 109.5 . . ?
O36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N13 H13B O10B 0.91 2.38 2.982(6) 123.5 2_746 yes
O36 H36 Cl1 0.84 2.46 3.268(9) 161.4 . yes

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 6.393
_oxdiff_exptl_absorpt_empirical_full_min 0.532
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_nk7
_database_code_depnum_ccdc_archive 'CCDC 2182541'
loop_
_audit_author_name
_audit_author_address
'Guy Clarkson'
;University of Warwick
United Kingdom
;
_audit_update_record             
;
2022-06-28 deposited with the CCDC.	2022-08-18 downloaded from the CCDC.
;
_audit_creation_date             2022-02-05
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H31 Cl N2 O3 Ru S'
_chemical_formula_sum            'C28 H31 Cl N2 O3 Ru S'
_chemical_formula_weight         612.13
_chemical_absolute_configuration rmad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H20 N2 O2 S Ru'
_chemical_oxdiff_usercomment     
'C20 H20 N2 O2 S Ru   0.004 0.10 0.16 yellow block ajk287   Wills'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   12.03830(10)
_cell_length_b                   12.88610(10)
_cell_length_c                   18.52100(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2873.10(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    40608
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      73.4900
_cell_measurement_theta_min      4.1290
_shelx_estimated_absorpt_T_max   0.790
_shelx_estimated_absorpt_T_min   0.437
_exptl_absorpt_coefficient_mu    6.196
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            58813
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.581
_diffrn_reflns_theta_min         4.179
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3046
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -87.00  -6.00   1.00    1.50    --  -41.82 125.00 150.00   81
  2  ω    -74.00  34.00   1.00    1.50    --  -41.82  77.00 -60.00  108
  3  ω    -66.00  33.00   1.00    1.50    --  -41.82  37.00 -90.00   99
  4  ω     30.00 101.00   1.00    1.50    --   41.82-131.00  43.00   71
  5  ω     35.00 136.00   1.00    6.00    --  107.00 -61.00 -30.00  101
  6  ω     34.00 133.00   1.00    6.00    --  107.00 -45.00 -30.00   99
  7  ω     97.00 178.00   1.00    6.00    --  107.00 125.00  90.00   81
  8  ω     34.00 112.00   1.00    6.00    --  107.00-125.00-120.00   78
  9  ω     34.00 112.00   1.00    6.00    --  107.00-125.00   0.00   78
 10  ω     34.00 112.00   1.00    6.00    --  107.00-125.00  30.00   78
 11  ω     78.00 178.00   1.00    6.00    --  107.00  61.00 120.00  100
 12  ω    103.00 178.00   1.00    6.00    --  107.00  77.00-120.00   75
 13  ω     81.00 178.00   1.00    6.00    --  107.00  45.00 -30.00   97
 14  ω     31.00 140.00   1.00    6.00    --  107.00 -77.00 -30.00  109
 15  ω     81.00 178.00   1.00    6.00    --  107.00  45.00-120.00   97
 16  ω     34.00 112.00   1.00    6.00    --  107.00-125.00 -60.00   78
 17  ω     34.00 133.00   1.00    6.00    --  107.00 -45.00-180.00   99
 18  ω     35.00 136.00   1.00    6.00    --  107.00 -61.00  90.00  101
 19  ω     31.00 140.00   1.00    6.00    --  107.00 -77.00-150.00  109
 20  ω     31.00 140.00   1.00    6.00    --  107.00 -77.00 -90.00  109
 21  ω    103.00 178.00   1.00    6.00    --  107.00  77.00-150.00   75
 22  ω   -114.00 -14.00   1.00    1.50    --  -41.82 -57.00 -30.00  100
 23  ω    -70.00  31.00   1.00    1.50    --  -41.82  57.00 120.00  101
 24  ω   -114.00 -14.00   1.00    1.50    --  -41.82 -57.00-150.00  100
 25  ω   -114.00 -14.00   1.00    1.50    --  -41.82 -57.00  90.00  100
 26  ω     78.00 178.00   1.00    6.00    --  107.00  61.00 -60.00  100
 27  ω     78.00 178.00   1.00    6.00    --  107.00  61.00 -90.00  100
 28  ω     81.00 178.00   1.00    6.00    --  107.00  45.00-180.00   97
 29  ω     34.00 112.00   1.00    6.00    --  107.00-125.00 150.00   78
 30  ω     81.00 178.00   1.00    6.00    --  107.00  45.00  60.00   97
 31  ω     81.00 178.00   1.00    6.00    --  107.00  45.00-150.00   97
 32  ω     78.00 178.00   1.00    6.00    --  107.00  61.00  90.00  100
 33  ω     78.00 178.00   1.00    6.00    --  107.00  61.00  30.00  100
 34  ω     78.00 178.00   1.00    6.00    --  107.00  61.00 150.00  100
 35  ω     78.00 135.00   1.00    6.00    --  107.00  61.00  60.00   57
 36  ω     78.00 178.00   1.00    6.00    --  107.00  61.00   0.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1153383000
_diffrn_orient_matrix_UB_12      0.0464441000
_diffrn_orient_matrix_UB_13      -0.0159593000
_diffrn_orient_matrix_UB_21      -0.0239644000
_diffrn_orient_matrix_UB_22      -0.0059581000
_diffrn_orient_matrix_UB_23      -0.0816165000
_diffrn_orient_matrix_UB_31      -0.0500167000
_diffrn_orient_matrix_UB_32      0.1099694000
_diffrn_orient_matrix_UB_33      0.0022990000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.778
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                5687
_reflns_number_total             5770
_reflns_odcompleteness_completeness 98.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.08
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.664
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details 
;
 Flack x determined using 2457 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
Flack x: -0.016(2)
Hooft y: -0.026(2)
;
_refine_ls_abs_structure_Flack   -0.016(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         5770
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0202
_refine_ls_R_factor_gt           0.0198
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0325P)²+0.8742P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0514
_refine_ls_wR_factor_ref         0.0517
_refine_special_details          ?
_olex2_refinement_description    
;
The NHs on N9 were located in a difference map and placed at calculated 
positions for the refinement.

1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C9(H9), C8(H8), C29(H29)
2.b Secondary CH2 refined with riding coordinates:
 N9(H9A,H9B)
2.c Aromatic/amide H refined with riding coordinates:
 C25(H25), C23(H23), C17(H17), C26(H26), C22(H22), C11(H11), C21(H21),
 C18(H18), C12(H12), C13(H13), C20(H20), C19(H19), C4(H4), C15(H15), C3(H3),
 C2(H2), C14(H14)
2.d Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.68984(2) 0.70945(2) 0.42249(2) 0.02184(6) Uani 1 1 d . . . . .
S6 S 0.49244(6) 0.54843(5) 0.45659(4) 0.02498(14) Uani 1 1 d . . . . .
Cl1 Cl 0.53523(6) 0.81973(5) 0.45778(4) 0.03065(14) Uani 1 1 d . . . . .
O6B O 0.40331(16) 0.59019(17) 0.50004(12) 0.0309(4) Uani 1 1 d . . . . .
O1 O 0.5496(2) 0.34825(17) 0.43954(14) 0.0439(6) Uani 1 1 d . . . . .
N7 N 0.61246(19) 0.58525(18) 0.48218(11) 0.0221(4) Uani 1 1 d . . . . .
O6A O 0.48409(19) 0.55914(19) 0.37964(11) 0.0349(5) Uani 1 1 d . . . . .
N9 N 0.7438(2) 0.7429(2) 0.52873(12) 0.0270(5) Uani 1 1 d . . . . .
H9A H 0.815068 0.766493 0.527421 0.032 Uiso 1 1 calc R U . . .
H9B H 0.700530 0.793893 0.547833 0.032 Uiso 1 1 calc R U . . .
C24 C 0.7155(2) 0.8048(2) 0.32413(14) 0.0272(6) Uani 1 1 d . . . . .
C25 C 0.8154(2) 0.7994(2) 0.36395(14) 0.0275(5) Uani 1 1 d . . . . .
H25 H 0.853554 0.861354 0.376422 0.033 Uiso 1 1 calc R U . . .
C10 C 0.7570(2) 0.6738(2) 0.65398(15) 0.0250(5) Uani 1 1 d . . . . .
C9 C 0.7378(2) 0.6495(2) 0.57518(15) 0.0238(5) Uani 1 1 d . . . . .
H9 H 0.796739 0.599927 0.559091 0.029 Uiso 1 1 calc R U . . .
C23 C 0.6605(2) 0.7100(3) 0.30554(14) 0.0300(6) Uani 1 1 d . . . . .
H23 H 0.592781 0.711913 0.279230 0.036 Uiso 1 1 calc R U . . .
C17 C 0.6778(3) 0.4115(2) 0.58310(17) 0.0333(6) Uani 1 1 d . . . . .
H17 H 0.722819 0.414599 0.541045 0.040 Uiso 1 1 calc R U . . .
C26 C 0.8594(2) 0.7012(3) 0.38556(15) 0.0299(6) Uani 1 1 d . . . . .
H26 H 0.925677 0.699196 0.413371 0.036 Uiso 1 1 calc R U . . .
C5 C 0.4797(3) 0.4146(2) 0.47426(16) 0.0303(6) Uani 1 1 d . . . . .
C8 C 0.6241(2) 0.5988(2) 0.56160(13) 0.0225(5) Uani 1 1 d . . . . .
H8 H 0.564485 0.646762 0.578974 0.027 Uiso 1 1 calc R U . . .
C27 C 0.8068(3) 0.6074(2) 0.36660(15) 0.0319(6) Uani 1 1 d . . . . .
C22 C 0.7062(3) 0.6139(2) 0.32603(15) 0.0324(6) Uani 1 1 d . . . . .
H22 H 0.669192 0.551761 0.312523 0.039 Uiso 1 1 calc R U . . .
C11 C 0.8441(2) 0.6272(2) 0.69042(16) 0.0291(6) Uani 1 1 d . . . . .
H11 H 0.892102 0.581026 0.665407 0.035 Uiso 1 1 calc R U . . .
C21 C 0.5538(2) 0.4933(3) 0.66680(15) 0.0304(6) Uani 1 1 d . . . . .
H21 H 0.513145 0.552388 0.682349 0.036 Uiso 1 1 calc R U . . .
C16 C 0.6174(2) 0.4982(2) 0.60400(15) 0.0259(5) Uani 1 1 d . . . . .
C29 C 0.6650(3) 0.9066(3) 0.30162(18) 0.0367(7) Uani 1 1 d . . . . .
H29 H 0.582403 0.898443 0.303225 0.044 Uiso 1 1 calc R U . . .
C18 C 0.6731(3) 0.3201(3) 0.6230(2) 0.0437(8) Uani 1 1 d . . . . .
H18 H 0.714121 0.260939 0.607961 0.052 Uiso 1 1 calc R U . . .
C12 C 0.8624(3) 0.6474(3) 0.76362(16) 0.0335(6) Uani 1 1 d . . . . .
H12 H 0.923059 0.615871 0.787955 0.040 Uiso 1 1 calc R U . . .
C13 C 0.7921(3) 0.7133(3) 0.80045(15) 0.0353(6) Uani 1 1 d . . . . .
H13 H 0.804075 0.726739 0.850278 0.042 Uiso 1 1 calc R U . . .
C20 C 0.5499(3) 0.4018(3) 0.70680(17) 0.0400(8) Uani 1 1 d . . . . .
H20 H 0.506406 0.398866 0.749563 0.048 Uiso 1 1 calc R U . . .
C19 C 0.6080(3) 0.3160(3) 0.6851(2) 0.0466(9) Uani 1 1 d . . . . .
H19 H 0.603933 0.253716 0.712313 0.056 Uiso 1 1 calc R U . . .
C4 C 0.4064(3) 0.3626(3) 0.51544(19) 0.0392(7) Uani 1 1 d . . . . .
H4 H 0.349438 0.391529 0.544677 0.047 Uiso 1 1 calc R U . . .
C28 C 0.8500(3) 0.5049(3) 0.3922(2) 0.0451(8) Uani 1 1 d . . . . .
H28A H 0.901297 0.515903 0.432562 0.068 Uiso 1 1 calc R U . . .
H28B H 0.889166 0.470176 0.352614 0.068 Uiso 1 1 calc R U . . .
H28C H 0.787783 0.461590 0.408183 0.068 Uiso 1 1 calc R U . . .
C15 C 0.6871(3) 0.7406(2) 0.69161(16) 0.0337(6) Uani 1 1 d . . . . .
H15 H 0.627284 0.773390 0.667132 0.040 Uiso 1 1 calc R U . . .
C30 C 0.6953(4) 0.9979(3) 0.3497(2) 0.0494(9) Uani 1 1 d . . . . .
H30A H 0.679364 0.980376 0.400133 0.074 Uiso 1 1 calc R U . . .
H30B H 0.651497 1.058675 0.335555 0.074 Uiso 1 1 calc R U . . .
H30C H 0.774553 1.013433 0.344374 0.074 Uiso 1 1 calc R U . . .
C3 C 0.4312(4) 0.2555(3) 0.5064(3) 0.0519(9) Uani 1 1 d . . . . .
H3 H 0.394032 0.198668 0.528303 0.062 Uiso 1 1 calc R U . . .
C2 C 0.5179(4) 0.2506(3) 0.4606(2) 0.0554(11) Uani 1 1 d . . . . .
H2 H 0.552352 0.188208 0.445012 0.067 Uiso 1 1 calc R U . . .
C31 C 0.6978(4) 0.9273(4) 0.2227(2) 0.0589(11) Uani 1 1 d . . . . .
H31A H 0.778884 0.932309 0.219038 0.088 Uiso 1 1 calc R U . . .
H31B H 0.664263 0.992601 0.206551 0.088 Uiso 1 1 calc R U . . .
H31C H 0.671343 0.870309 0.192218 0.088 Uiso 1 1 calc R U . . .
C14 C 0.7039(3) 0.7600(3) 0.76482(18) 0.0400(7) Uani 1 1 d . . . . .
H14 H 0.655129 0.804959 0.790236 0.048 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 Cl1 2.4312(7) . ?
Ru1 N7 2.157(2) . ?
Ru1 N9 2.117(2) . ?
Ru1 C24 2.219(3) . ?
Ru1 C25 2.192(3) . ?
Ru1 C23 2.195(3) . ?
Ru1 C26 2.155(3) . ?
Ru1 C27 2.188(3) . ?
Ru1 C22 2.179(3) . ?
S6 O6B 1.445(2) . ?
S6 N7 1.593(2) . ?
S6 O6A 1.435(2) . ?
S6 C5 1.762(3) . ?
O1 C5 1.361(4) . ?
O1 C2 1.371(4) . ?
N7 C8 1.488(3) . ?
N9 H9A 0.9100 . ?
N9 H9B 0.9100 . ?
N9 C9 1.482(3) . ?
C24 C25 1.413(4) . ?
C24 C23 1.431(4) . ?
C24 C29 1.505(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.428(4) . ?
C10 C9 1.510(4) . ?
C10 C11 1.384(4) . ?
C10 C15 1.392(4) . ?
C9 H9 1.0000 . ?
C9 C8 1.538(4) . ?
C23 H23 0.9500 . ?
C23 C22 1.407(5) . ?
C17 H17 0.9500 . ?
C17 C16 1.388(4) . ?
C17 C18 1.391(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.410(5) . ?
C5 C4 1.346(5) . ?
C8 H8 1.0000 . ?
C8 C16 1.518(4) . ?
C27 C22 1.428(5) . ?
C27 C28 1.496(4) . ?
C22 H22 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.398(4) . ?
C21 H21 0.9500 . ?
C21 C16 1.394(4) . ?
C21 C20 1.394(4) . ?
C29 H29 1.0000 . ?
C29 C30 1.520(5) . ?
C29 C31 1.538(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.393(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.379(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.387(5) . ?
C20 H20 0.9500 . ?
C20 C19 1.368(6) . ?
C19 H19 0.9500 . ?
C4 H4 0.9500 . ?
C4 C3 1.421(6) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C15 H15 0.9500 . ?
C15 C14 1.393(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C3 H3 0.9500 . ?
C3 C2 1.346(6) . ?
C2 H2 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C14 H14 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N7 Ru1 Cl1 88.01(7) . . ?
N7 Ru1 C24 153.10(10) . . ?
N7 Ru1 C25 160.70(10) . . ?
N7 Ru1 C23 116.02(10) . . ?
N7 Ru1 C27 94.27(10) . . ?
N7 Ru1 C22 92.30(10) . . ?
N9 Ru1 Cl1 82.30(8) . . ?
N9 Ru1 N7 78.89(9) . . ?
N9 Ru1 C24 127.42(10) . . ?
N9 Ru1 C25 98.06(10) . . ?
N9 Ru1 C23 165.08(10) . . ?
N9 Ru1 C26 90.81(11) . . ?
N9 Ru1 C27 111.39(11) . . ?
N9 Ru1 C22 148.18(12) . . ?
C24 Ru1 Cl1 90.21(8) . . ?
C25 Ru1 Cl1 110.61(8) . . ?
C25 Ru1 C24 37.36(10) . . ?
C25 Ru1 C23 67.74(11) . . ?
C23 Ru1 Cl1 98.07(9) . . ?
C23 Ru1 C24 37.85(12) . . ?
C26 Ru1 Cl1 147.03(9) . . ?
C26 Ru1 N7 122.37(11) . . ?
C26 Ru1 C24 68.58(10) . . ?
C26 Ru1 C25 38.34(12) . . ?
C26 Ru1 C23 80.76(11) . . ?
C26 Ru1 C27 37.87(13) . . ?
C26 Ru1 C22 68.06(12) . . ?
C27 Ru1 Cl1 166.31(9) . . ?
C27 Ru1 C24 81.66(11) . . ?
C27 Ru1 C25 68.88(11) . . ?
C27 Ru1 C23 68.81(12) . . ?
C22 Ru1 Cl1 128.33(9) . . ?
C22 Ru1 C24 68.10(11) . . ?
C22 Ru1 C25 80.25(11) . . ?
C22 Ru1 C23 37.53(12) . . ?
C22 Ru1 C27 38.18(13) . . ?
O6B S6 N7 113.39(13) . . ?
O6B S6 C5 101.34(14) . . ?
N7 S6 C5 108.37(14) . . ?
O6A S6 O6B 117.72(14) . . ?
O6A S6 N7 109.28(13) . . ?
O6A S6 C5 105.81(14) . . ?
C5 O1 C2 105.7(3) . . ?
S6 N7 Ru1 117.40(12) . . ?
C8 N7 Ru1 112.28(16) . . ?
C8 N7 S6 114.47(18) . . ?
Ru1 N9 H9A 109.4 . . ?
Ru1 N9 H9B 109.4 . . ?
H9A N9 H9B 108.0 . . ?
C9 N9 Ru1 111.04(17) . . ?
C9 N9 H9A 109.4 . . ?
C9 N9 H9B 109.4 . . ?
C25 C24 Ru1 70.28(15) . . ?
C25 C24 C23 118.5(3) . . ?
C25 C24 C29 122.1(3) . . ?
C23 C24 Ru1 70.17(15) . . ?
C23 C24 C29 119.4(3) . . ?
C29 C24 Ru1 130.8(2) . . ?
Ru1 C25 H25 131.1 . . ?
C24 C25 Ru1 72.36(16) . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.4(3) . . ?
C26 C25 Ru1 69.46(15) . . ?
C26 C25 H25 119.8 . . ?
C11 C10 C9 119.8(3) . . ?
C11 C10 C15 118.8(3) . . ?
C15 C10 C9 121.3(3) . . ?
N9 C9 C10 112.7(2) . . ?
N9 C9 H9 108.1 . . ?
N9 C9 C8 107.1(2) . . ?
C10 C9 H9 108.1 . . ?
C10 C9 C8 112.5(2) . . ?
C8 C9 H9 108.1 . . ?
Ru1 C23 H23 130.1 . . ?
C24 C23 Ru1 71.98(15) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 Ru1 70.62(15) . . ?
C22 C23 C24 120.3(3) . . ?
C22 C23 H23 119.8 . . ?
C16 C17 H17 119.6 . . ?
C16 C17 C18 120.8(3) . . ?
C18 C17 H17 119.6 . . ?
Ru1 C26 H26 128.7 . . ?
C25 C26 Ru1 72.20(16) . . ?
C25 C26 H26 119.2 . . ?
C27 C26 Ru1 72.30(17) . . ?
C27 C26 C25 121.6(3) . . ?
C27 C26 H26 119.2 . . ?
O1 C5 S6 118.3(2) . . ?
C4 C5 S6 130.5(3) . . ?
C4 C5 O1 111.1(3) . . ?
N7 C8 C9 107.2(2) . . ?
N7 C8 H8 108.9 . . ?
N7 C8 C16 114.0(2) . . ?
C9 C8 H8 108.9 . . ?
C16 C8 C9 109.0(2) . . ?
C16 C8 H8 108.9 . . ?
C26 C27 Ru1 69.82(16) . . ?
C26 C27 C22 117.5(3) . . ?
C26 C27 C28 121.5(3) . . ?
C22 C27 Ru1 70.56(17) . . ?
C22 C27 C28 120.9(3) . . ?
C28 C27 Ru1 127.2(2) . . ?
Ru1 C22 H22 130.5 . . ?
C23 C22 Ru1 71.85(16) . . ?
C23 C22 C27 121.7(3) . . ?
C23 C22 H22 119.1 . . ?
C27 C22 Ru1 71.26(16) . . ?
C27 C22 H22 119.1 . . ?
C10 C11 H11 119.6 . . ?
C10 C11 C12 120.7(3) . . ?
C12 C11 H11 119.6 . . ?
C16 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C16 120.0(3) . . ?
C17 C16 C8 121.0(3) . . ?
C17 C16 C21 118.9(3) . . ?
C21 C16 C8 120.0(3) . . ?
C24 C29 H29 107.6 . . ?
C24 C29 C30 114.6(3) . . ?
C24 C29 C31 108.1(3) . . ?
C30 C29 H29 107.6 . . ?
C30 C29 C31 111.1(3) . . ?
C31 C29 H29 107.6 . . ?
C17 C18 H18 120.2 . . ?
C17 C18 C19 119.5(3) . . ?
C19 C18 H18 120.2 . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.9(3) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 120.1(3) . . ?
C14 C13 H13 120.0 . . ?
C21 C20 H20 119.7 . . ?
C19 C20 C21 120.6(3) . . ?
C19 C20 H20 119.7 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.0(3) . . ?
C20 C19 H19 120.0 . . ?
C5 C4 H4 126.9 . . ?
C5 C4 C3 106.2(3) . . ?
C3 C4 H4 126.9 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C10 C15 H15 119.7 . . ?
C10 C15 C14 120.7(3) . . ?
C14 C15 H15 119.7 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C4 C3 H3 126.8 . . ?
C2 C3 C4 106.4(3) . . ?
C2 C3 H3 126.8 . . ?
O1 C2 H2 124.7 . . ?
C3 C2 O1 110.6(3) . . ?
C3 C2 H2 124.7 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C13 C14 C15 119.8(3) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N9 H9A O6B 0.91 2.19 2.932(3) 138.1 4_566 yes

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.692
_oxdiff_exptl_absorpt_empirical_full_min 0.816
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_nk5
_database_code_depnum_ccdc_archive 'CCDC 2182539'
loop_
_audit_author_name
_audit_author_address
'Guy Clarkson'
;University of Warwick
United Kingdom
;
_audit_update_record             
;
2022-06-28 deposited with the CCDC.	2022-08-18 downloaded from the CCDC.
;
_audit_creation_date             2021-11-15
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H34 Cl N3 O2 Ru S2, O'
_chemical_formula_sum            'C29 H34 Cl N3 O3 Ru S2'
_chemical_formula_weight         673.23
_chemical_absolute_configuration rmad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H20 N2 O2 S Cl Ru'
_chemical_oxdiff_usercomment     
'C20 H20 N2 O2 S Cl Ru  yellow block 0.06 0.1 0.16  nk226 Wills'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           170
_space_group_name_H-M_alt        'P 65'
_space_group_name_Hall           'P 65'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'-x, -y, z+1/2'
'y, -x+y, z+1/6'
'x-y, x, z+5/6'

_cell_length_a                   16.90780(10)
_cell_length_b                   16.90780(10)
_cell_length_c                   19.27870(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     4772.90(6)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    72679
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      73.5640
_cell_measurement_theta_min      2.9580
_shelx_estimated_absorpt_T_max   0.705
_shelx_estimated_absorpt_T_min   0.434
_exptl_absorpt_coefficient_mu    6.253
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.16968
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.120a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2076
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_unetI/netI     0.0134
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            96080
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.674
_diffrn_reflns_theta_min         3.791
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3046
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -87.00  -6.00   1.00    4.00    --  -41.82 125.00 120.00   81
  2  ω   -114.00 -14.00   1.00    4.00    --  -41.82 -57.00 120.00  100
  3  ω    -87.00  -6.00   1.00    4.00    --  -41.82 125.00   0.00   81
  4  ω    -87.00  -6.00   1.00    4.00    --  -41.82 125.00  60.00   81
  5  ω    -33.00  66.00   1.00    4.00    --   41.82 -37.00-150.00   99
  6  ω    -21.00  74.00   1.00    4.00    --   41.82 -77.00  30.00   95
  7  ω     97.00 178.00   1.00   16.00    --  107.00 125.00  90.00   81
  8  ω    103.00 178.00   1.00   16.00    --  107.00  77.00 -30.00   75
  9  ω     78.00 178.00   1.00   16.00    --  107.00  61.00 -30.00  100
 10  ω    103.00 178.00   1.00   16.00    --  107.00  77.00-120.00   75
 11  ω     97.00 178.00   1.00   16.00    --  107.00 125.00   0.00   81
 12  ω     97.00 178.00   1.00   16.00    --  107.00 125.00 -30.00   81
 13  ω     81.00 178.00   1.00   16.00    --  107.00  45.00  30.00   97
 14  ω     81.00 178.00   1.00   16.00    --  107.00  45.00  60.00   97
 15  ω     97.00 178.00   1.00   16.00    --  107.00 125.00 120.00   81
 16  ω     97.00 178.00   1.00   16.00    --  107.00 125.00 -90.00   81
 17  ω     35.00 136.00   1.00   16.00    --  107.00 -61.00   0.00  101
 18  ω     97.00 178.00   1.00   16.00    --  107.00 125.00-120.00   81
 19  ω    103.00 178.00   1.00   16.00    --  107.00  77.00-180.00   75
 20  ω    103.00 178.00   1.00   16.00    --  107.00  77.00 120.00   75
 21  ω     81.00 178.00   1.00   16.00    --  107.00  45.00  90.00   97
 22  ω     78.00 178.00   1.00   16.00    --  107.00  61.00 150.00  100
 23  ω     24.00 107.00   1.00   16.00    --  107.00 -94.00 120.00   83
 24  ω     81.00 178.00   1.00   16.00    --  107.00  45.00-120.00   97
 25  ω     97.00 178.00   1.00   16.00    --  107.00 125.00 -60.00   81
 26  ω     81.00 178.00   1.00   16.00    --  107.00  45.00   0.00   97
 27  ω     34.00 133.00   1.00   16.00    --  107.00 -45.00-150.00   99
 28  ω     24.00 107.00   1.00   16.00    --  107.00 -94.00  30.00   83
 29  ω   -114.00 -14.00   1.00    4.00    --  -41.82 -57.00-150.00  100
 30  ω   -114.00 -14.00   1.00    4.00    --  -41.82 -57.00  30.00  100
 31  ω   -114.00 -14.00   1.00    4.00    --  -41.82 -57.00 -60.00  100
 32  ω   -114.00 -14.00   1.00    4.00    --  -41.82 -57.00   0.00  100
 33  ω   -114.00 -14.00   1.00    4.00    --  -41.82 -57.00 -90.00  100
 34  ω   -114.00 -14.00   1.00    4.00    --  -41.82 -57.00 150.00  100
 35  ω    -70.00  31.00   1.00    4.00    --  -41.82  57.00   0.00  101
 36  ω     78.00 127.00   1.00   16.00    --  107.00  61.00 120.00   49
 37  ω     78.00 178.00   1.00   16.00    --  107.00  61.00-180.00  100
 38  ω     78.00 178.00   1.00   16.00    --  107.00  61.00 -90.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0704208000
_diffrn_orient_matrix_UB_12      0.0280935000
_diffrn_orient_matrix_UB_13      0.0210372000
_diffrn_orient_matrix_UB_21      0.0031343000
_diffrn_orient_matrix_UB_22      -0.0284210000
_diffrn_orient_matrix_UB_23      0.0754422000
_diffrn_orient_matrix_UB_31      0.0780648000
_diffrn_orient_matrix_UB_32      0.0973013000
_diffrn_orient_matrix_UB_33      0.0159790000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.939
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                6357
_reflns_number_total             6407
_reflns_odcompleteness_completeness 99.14
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.08
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.010
_refine_diff_density_min         -0.745
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.

Flack x: -0.027(11)  Shelx 2018
Hooft y: -0.0278(16) Olex2

Additionally, the complex is synthesised from a stating material of known configuration
;
_refine_ls_abs_structure_Flack   -0.027(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         6407
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0424
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0910P)²+2.0772P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1128
_refine_ls_wR_factor_ref         0.1132
_refine_special_details          ?
_olex2_refinement_description    
;
The water was modelled as disordered over two closely related positions. 
The occupancy of the two positions was fixed at 50% each. 
No hydrogens were located on these disordered solvents and they were refined isotropically.
The hydrogens were located on the amine but refined restraints. 

1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: O33(0.5) O34(0.5)
3.a Ternary CH refined with riding coordinates:
 C9(H9), C10(H10), C30(H30)
3.b Secondary CH2 refined with riding coordinates:
 N10(H10A,H10B)
3.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C18(H18), C19(H19),
 C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C26(H26), C27(H27)
3.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C6(H6A,H6B,H6C), C29(H29A,H29B,H29C), C31(H31A,H31B,H31C),
 C32(H32A,H32B,H32C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1782(9) 0.8070(6) 0.5019(7) 0.084(3) Uani 1 1 d . . . . .
H1A H 0.137320 0.796842 0.462689 0.126 Uiso 1 1 calc R U . . .
H1B H 0.239389 0.857658 0.491102 0.126 Uiso 1 1 calc R U . . .
H1C H 0.154813 0.822003 0.543355 0.126 Uiso 1 1 calc R U . . .
Cl1 Cl 0.00499(9) 0.22444(10) 0.60991(9) 0.0412(3) Uani 1 1 d . . . . .
Ru1 Ru -0.09444(2) 0.28301(2) 0.57831(2) 0.02399(14) Uani 1 1 d . . . . .
C2 C 0.1831(6) 0.7218(5) 0.5150(4) 0.0523(18) Uani 1 1 d . . . . .
N2 N 0.2537(4) 0.7143(3) 0.5006(3) 0.0436(13) Uani 1 1 d . . . . .
S3 S 0.09350(11) 0.62578(11) 0.55260(9) 0.0437(4) Uani 1 1 d . . . . .
C4 C 0.1564(4) 0.5712(3) 0.5466(3) 0.0294(11) Uani 1 1 d . . . . .
C5 C 0.2408(4) 0.6292(4) 0.5187(3) 0.0338(11) Uani 1 1 d . . . . .
C6 C 0.3182(4) 0.6128(4) 0.5061(3) 0.0400(13) Uani 1 1 d . . . . .
H6A H 0.327827 0.611626 0.456105 0.060 Uiso 1 1 calc R U . . .
H6B H 0.304155 0.554032 0.526511 0.060 Uiso 1 1 calc R U . . .
H6C H 0.373756 0.661799 0.527550 0.060 Uiso 1 1 calc R U . . .
O7A O 0.1808(2) 0.4370(3) 0.5688(2) 0.0289(8) Uani 1 1 d . . . . .
O7B O 0.0786(3) 0.4603(3) 0.6465(2) 0.0343(8) Uani 1 1 d . . . . .
S7 S 0.10828(7) 0.45817(8) 0.57669(6) 0.0243(2) Uani 1 1 d . . . . .
N8 N 0.0213(3) 0.3962(3) 0.5296(2) 0.0235(8) Uani 1 1 d . . . . .
C9 C 0.0439(3) 0.3724(3) 0.4608(3) 0.0239(9) Uani 1 1 d . . . . .
H9 H 0.082242 0.343286 0.468119 0.029 Uiso 1 1 calc R U . . .
C10 C -0.0481(3) 0.3016(3) 0.4286(3) 0.0261(10) Uani 1 1 d . . . . .
H10 H -0.085969 0.331450 0.422922 0.031 Uiso 1 1 calc R U . . .
N10 N -0.0936(3) 0.2278(3) 0.4802(2) 0.0271(9) Uani 1 1 d . . . . .
H10A H -0.063717 0.195675 0.483140 0.033 Uiso 1 1 calc R U . . .
H10B H -0.152036 0.188752 0.466489 0.033 Uiso 1 1 calc R U . . .
C11 C -0.0389(4) 0.2681(4) 0.3585(3) 0.0349(12) Uani 1 1 d . . . . .
C12 C -0.0531(4) 0.3057(6) 0.2986(4) 0.0494(16) Uani 1 1 d . . . . .
H12 H -0.068701 0.352249 0.302361 0.059 Uiso 1 1 calc R U . . .
C13 C -0.0445(5) 0.2750(8) 0.2329(4) 0.066(2) Uani 1 1 d . . . . .
H13 H -0.054043 0.301409 0.192590 0.079 Uiso 1 1 calc R U . . .
C14 C -0.0228(5) 0.2083(7) 0.2262(4) 0.066(3) Uani 1 1 d . . . . .
H14 H -0.017948 0.187620 0.181421 0.079 Uiso 1 1 calc R U . . .
C15 C -0.0080(6) 0.1709(6) 0.2842(5) 0.066(2) Uani 1 1 d . . . . .
H15 H 0.008138 0.124838 0.279344 0.080 Uiso 1 1 calc R U . . .
C16 C -0.0163(5) 0.1996(5) 0.3509(4) 0.0486(16) Uani 1 1 d . . . . .
H16 H -0.006617 0.172442 0.390675 0.058 Uiso 1 1 calc R U . . .
C17 C 0.0938(3) 0.4534(3) 0.4126(3) 0.0251(9) Uani 1 1 d . . . . .
C18 C 0.0596(4) 0.5111(4) 0.3982(3) 0.0332(12) Uani 1 1 d . . . . .
H18 H 0.003982 0.500186 0.418853 0.040 Uiso 1 1 calc R U . . .
C19 C 0.1067(5) 0.5850(5) 0.3536(4) 0.0429(14) Uani 1 1 d . . . . .
H19 H 0.083871 0.625146 0.344893 0.051 Uiso 1 1 calc R U . . .
C20 C 0.1868(5) 0.6003(5) 0.3219(3) 0.0440(14) Uani 1 1 d . . . . .
H20 H 0.217956 0.650091 0.290787 0.053 Uiso 1 1 calc R U . . .
C21 C 0.2209(4) 0.5434(5) 0.3356(3) 0.0400(13) Uani 1 1 d . . . . .
H21 H 0.276112 0.554153 0.314368 0.048 Uiso 1 1 calc R U . . .
C22 C 0.1744(4) 0.4695(4) 0.3808(3) 0.0307(10) Uani 1 1 d . . . . .
H22 H 0.198057 0.429997 0.389851 0.037 Uiso 1 1 calc R U . . .
C23 C -0.2296(4) 0.2627(5) 0.5625(3) 0.0353(12) Uani 1 1 d . . . . .
H23 H -0.263826 0.250002 0.520805 0.042 Uiso 1 1 calc R U . . .
C24 C -0.2379(4) 0.1884(4) 0.6029(3) 0.0352(12) Uani 1 1 d . . . . .
H24 H -0.278187 0.127423 0.588405 0.042 Uiso 1 1 calc R U . . .
C25 C -0.1867(4) 0.2048(4) 0.6641(3) 0.0344(12) Uani 1 1 d . . . . .
C26 C -0.1287(4) 0.2979(4) 0.6847(3) 0.0340(11) Uani 1 1 d . . . . .
H26 H -0.093716 0.310484 0.726031 0.041 Uiso 1 1 calc R U . . .
C27 C -0.1221(4) 0.3708(4) 0.6456(3) 0.0325(11) Uani 1 1 d . . . . .
H27 H -0.083909 0.431673 0.661209 0.039 Uiso 1 1 calc R U . . .
C28 C -0.1723(4) 0.3547(4) 0.5824(3) 0.0339(11) Uani 1 1 d . . . . .
C29 C -0.1622(5) 0.4312(5) 0.5386(4) 0.0438(14) Uani 1 1 d . . . . .
H29A H -0.097586 0.478470 0.536369 0.066 Uiso 1 1 calc R U . . .
H29B H -0.197598 0.456940 0.558661 0.066 Uiso 1 1 calc R U . . .
H29C H -0.184554 0.408662 0.491708 0.066 Uiso 1 1 calc R U . . .
C30 C -0.1894(5) 0.1291(5) 0.7071(4) 0.0448(15) Uani 1 1 d . . . . .
H30 H -0.125326 0.149404 0.721897 0.054 Uiso 1 1 calc R U . . .
C31 C -0.2247(7) 0.0391(5) 0.6683(5) 0.061(2) Uani 1 1 d . . . . .
H31A H -0.288434 0.015774 0.654913 0.092 Uiso 1 1 calc R U . . .
H31B H -0.220608 -0.005436 0.698500 0.092 Uiso 1 1 calc R U . . .
H31C H -0.187592 0.048980 0.626691 0.092 Uiso 1 1 calc R U . . .
C32 C -0.2451(8) 0.1177(7) 0.7730(5) 0.076(3) Uani 1 1 d . . . . .
H32A H -0.221290 0.176973 0.795950 0.114 Uiso 1 1 calc R U . . .
H32B H -0.240230 0.074791 0.804462 0.114 Uiso 1 1 calc R U . . .
H32C H -0.309236 0.093931 0.760525 0.114 Uiso 1 1 calc R U . . .
O33 O -0.0674(10) -0.0519(10) 0.6536(8) 0.064(3) Uiso 0.5 1 d . . P A 1
O34 O -0.0908(11) -0.0910(11) 0.6286(8) 0.072(3) Uiso 0.5 1 d . . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.505(10) . ?
Cl1 Ru1 2.4171(15) . ?
Ru1 N8 2.151(4) . ?
Ru1 N10 2.113(4) . ?
Ru1 C23 2.157(5) . ?
Ru1 C24 2.188(5) . ?
Ru1 C25 2.203(5) . ?
Ru1 C26 2.180(5) . ?
Ru1 C27 2.191(5) . ?
Ru1 C28 2.192(5) . ?
C2 N2 1.293(11) . ?
C2 S3 1.731(8) . ?
N2 C5 1.388(8) . ?
S3 C4 1.725(6) . ?
C4 C5 1.374(8) . ?
C4 S7 1.760(5) . ?
C5 C6 1.488(9) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
O7A S7 1.447(4) . ?
O7B S7 1.444(4) . ?
S7 N8 1.596(4) . ?
N8 C9 1.490(6) . ?
C9 H9 1.0000 . ?
C9 C10 1.541(7) . ?
C9 C17 1.516(7) . ?
C10 H10 1.0000 . ?
C10 N10 1.477(7) . ?
C10 C11 1.502(7) . ?
N10 H10A 0.9100 . ?
N10 H10B 0.9100 . ?
C11 C12 1.395(10) . ?
C11 C16 1.397(10) . ?
C12 H12 0.9500 . ?
C12 C13 1.403(11) . ?
C13 H13 0.9500 . ?
C13 C14 1.355(16) . ?
C14 H14 0.9500 . ?
C14 C15 1.368(16) . ?
C15 H15 0.9500 . ?
C15 C16 1.406(10) . ?
C16 H16 0.9500 . ?
C17 C18 1.389(8) . ?
C17 C22 1.391(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.392(9) . ?
C19 H19 0.9500 . ?
C19 C20 1.387(10) . ?
C20 H20 0.9500 . ?
C20 C21 1.373(10) . ?
C21 H21 0.9500 . ?
C21 C22 1.398(8) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.425(9) . ?
C23 C28 1.413(9) . ?
C24 H24 0.9500 . ?
C24 C25 1.407(9) . ?
C25 C26 1.433(8) . ?
C25 C30 1.506(10) . ?
C26 H26 0.9500 . ?
C26 C27 1.403(9) . ?
C27 H27 0.9500 . ?
C27 C28 1.431(8) . ?
C28 C29 1.480(9) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30 1.0000 . ?
C30 C31 1.525(11) . ?
C30 C32 1.534(10) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N8 Ru1 Cl1 88.01(11) . . ?
N8 Ru1 C23 120.0(2) . . ?
N8 Ru1 C24 158.1(2) . . ?
N8 Ru1 C25 156.61(19) . . ?
N8 Ru1 C26 118.97(19) . . ?
N8 Ru1 C27 93.62(19) . . ?
N8 Ru1 C28 93.10(19) . . ?
N10 Ru1 Cl1 83.40(13) . . ?
N10 Ru1 N8 78.36(16) . . ?
N10 Ru1 C23 92.50(19) . . ?
N10 Ru1 C24 96.92(19) . . ?
N10 Ru1 C25 124.5(2) . . ?
N10 Ru1 C26 162.6(2) . . ?
N10 Ru1 C27 151.7(2) . . ?
N10 Ru1 C28 114.5(2) . . ?
C23 Ru1 Cl1 150.38(18) . . ?
C23 Ru1 C24 38.3(3) . . ?
C23 Ru1 C25 68.6(2) . . ?
C23 Ru1 C26 80.2(2) . . ?
C23 Ru1 C27 67.8(2) . . ?
C23 Ru1 C28 37.9(2) . . ?
C24 Ru1 Cl1 112.94(18) . . ?
C24 Ru1 C25 37.4(2) . . ?
C24 Ru1 C27 80.4(2) . . ?
C24 Ru1 C28 69.1(2) . . ?
C25 Ru1 Cl1 89.62(18) . . ?
C26 Ru1 Cl1 95.11(17) . . ?
C26 Ru1 C24 67.6(2) . . ?
C26 Ru1 C25 38.2(2) . . ?
C26 Ru1 C27 37.4(2) . . ?
C26 Ru1 C28 68.6(2) . . ?
C27 Ru1 Cl1 123.81(16) . . ?
C27 Ru1 C25 68.6(2) . . ?
C27 Ru1 C28 38.1(2) . . ?
C28 Ru1 Cl1 161.93(17) . . ?
C28 Ru1 C25 82.2(2) . . ?
C1 C2 S3 121.8(7) . . ?
N2 C2 C1 123.6(8) . . ?
N2 C2 S3 114.6(5) . . ?
C2 N2 C5 111.9(6) . . ?
C4 S3 C2 89.4(3) . . ?
S3 C4 S7 119.0(3) . . ?
C5 C4 S3 110.1(4) . . ?
C5 C4 S7 130.9(4) . . ?
N2 C5 C6 117.1(5) . . ?
C4 C5 N2 114.0(6) . . ?
C4 C5 C6 128.9(5) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O7A S7 C4 104.2(2) . . ?
O7A S7 N8 113.2(2) . . ?
O7B S7 C4 104.9(3) . . ?
O7B S7 O7A 116.9(2) . . ?
O7B S7 N8 109.2(2) . . ?
N8 S7 C4 107.4(2) . . ?
S7 N8 Ru1 117.7(2) . . ?
C9 N8 Ru1 113.0(3) . . ?
C9 N8 S7 114.0(3) . . ?
N8 C9 H9 109.0 . . ?
N8 C9 C10 105.8(4) . . ?
N8 C9 C17 113.8(4) . . ?
C10 C9 H9 109.0 . . ?
C17 C9 H9 109.0 . . ?
C17 C9 C10 110.1(4) . . ?
C9 C10 H10 107.8 . . ?
N10 C10 C9 106.4(4) . . ?
N10 C10 H10 107.8 . . ?
N10 C10 C11 113.3(4) . . ?
C11 C10 C9 113.7(4) . . ?
C11 C10 H10 107.8 . . ?
Ru1 N10 H10A 109.6 . . ?
Ru1 N10 H10B 109.6 . . ?
C10 N10 Ru1 110.2(3) . . ?
C10 N10 H10A 109.6 . . ?
C10 N10 H10B 109.6 . . ?
H10A N10 H10B 108.1 . . ?
C12 C11 C10 119.9(6) . . ?
C12 C11 C16 118.0(6) . . ?
C16 C11 C10 122.0(6) . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.4(8) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 119.5 . . ?
C14 C13 C12 121.0(9) . . ?
C14 C13 H13 119.5 . . ?
C13 C14 H14 120.2 . . ?
C13 C14 C15 119.6(7) . . ?
C15 C14 H14 120.2 . . ?
C14 C15 H15 119.5 . . ?
C14 C15 C16 121.0(9) . . ?
C16 C15 H15 119.5 . . ?
C11 C16 C15 120.0(8) . . ?
C11 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C18 C17 C9 121.2(4) . . ?
C18 C17 C22 119.1(5) . . ?
C22 C17 C9 119.7(5) . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.0(5) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 120.5(6) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.8(6) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 120.1(6) . . ?
C22 C21 H21 120.0 . . ?
C17 C22 C21 120.5(5) . . ?
C17 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
Ru1 C23 H23 129.2 . . ?
C24 C23 Ru1 72.0(3) . . ?
C24 C23 H23 118.9 . . ?
C28 C23 Ru1 72.4(3) . . ?
C28 C23 H23 118.9 . . ?
C28 C23 C24 122.3(5) . . ?
Ru1 C24 H24 131.4 . . ?
C23 C24 Ru1 69.7(3) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 Ru1 71.9(3) . . ?
C25 C24 C23 120.4(5) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 Ru1 70.7(3) . . ?
C24 C25 C26 117.7(6) . . ?
C24 C25 C30 122.7(6) . . ?
C26 C25 Ru1 70.0(3) . . ?
C26 C25 C30 119.6(6) . . ?
C30 C25 Ru1 129.4(4) . . ?
Ru1 C26 H26 130.0 . . ?
C25 C26 Ru1 71.8(3) . . ?
C25 C26 H26 119.1 . . ?
C27 C26 Ru1 71.7(3) . . ?
C27 C26 C25 121.7(5) . . ?
C27 C26 H26 119.1 . . ?
Ru1 C27 H27 131.4 . . ?
C26 C27 Ru1 70.9(3) . . ?
C26 C27 H27 119.6 . . ?
C26 C27 C28 120.8(5) . . ?
C28 C27 Ru1 71.0(3) . . ?
C28 C27 H27 119.6 . . ?
C23 C28 Ru1 69.7(3) . . ?
C23 C28 C27 117.1(6) . . ?
C23 C28 C29 121.5(6) . . ?
C27 C28 Ru1 70.9(3) . . ?
C27 C28 C29 121.4(6) . . ?
C29 C28 Ru1 128.5(4) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C30 H30 107.4 . . ?
C25 C30 C31 114.1(6) . . ?
C25 C30 C32 108.6(7) . . ?
C31 C30 H30 107.4 . . ?
C31 C30 C32 111.8(7) . . ?
C32 C30 H30 107.4 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C6 H6B O7A 0.98 2.19 2.964(7) 134.7 . yes
N10 H10B O7A 0.91 2.10 2.875(6) 142.0 6_554 yes

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.834
_oxdiff_exptl_absorpt_empirical_full_min 0.653
